(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one

C34H44O4 — CID 90698230

IUPAC(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4c4ccccc4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIInChI=1S/C34H44O4/c1-20(18-30-31(23(4)33(37)38-30)25-10-7-6-8-11-25)27-15-16-28-24(12-9-17-34(27,28)5)13-14-26-19-29(35)22(3)32(36)21(26)2/h6-8,10-11,13-14,20,22,27-32,35-36H,2,4,9,12,15-19H2,1,3,5H3/t20-,22+,27-,28+,29-,30-,31+,32-,34-/m1/s1
InChIKeyAFSCZQXESGAGKA-VOENHSJQSA-N
MW516.72 g/mol
LogP6.66
Rot. Bonds5

About (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one

(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one (PubChem CID 90698230) has the molecular formula C34H44O4 and a molecular weight of 516.72 g/mol. Its IUPAC name is (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one
PubChem CID90698230
Molecular FormulaC34H44O4
Molecular Weight516.72 g/mol
Exact Mass516.32
IUPAC Name(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one
SMILESC=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4c4ccccc4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O
InChIInChI=1S/C34H44O4/c1-20(18-30-31(23(4)33(37)38-30)25-10-7-6-8-11-25)27-15-16-28-24(12-9-17-34(27,28)5)13-14-26-19-29(35)22(3)32(36)21(26)2/h6-8,10-11,13-14,20,22,27-32,35-36H,2,4,9,12,15-19H2,1,3,5H3/t20-,22+,27-,28+,29-,30-,31+,32-,34-/m1/s1
InChIKeyAFSCZQXESGAGKA-VOENHSJQSA-N
XLogP6.66
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.72
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 91360936
(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
CID 11994398
5-[2-[(1R,3aS,4Z,7aR)-4-[(2E)-2-(3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
CID 11619726
(4S,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 90863974
(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3R,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 91519434
(1R,2S,3S,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067054
(1R,2S,3R,5E)-5-[(2E)-2-[1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 59067050
(1S,2S,3R,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 12020390
(1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methyl-4-methylidenecyclohexane-1,3-diol
CID 163880615
(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
CID 11994262
(4R,5S)-5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
CID 11994399
(4R,5S)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-(3-hydroxypropyl)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-ethyl-3-methylideneoxolan-2-one
CID 91261736

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one?
The IUPAC name of (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one (CID 90698230) is (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one.
What is the SMILES notation for (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one?
The canonical SMILES for (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C[C@H]4OC(=O)C(=C)[C@H]4c4ccccc4)CC[C@@H]23)C[C@@H](O)[C@H](C)[C@@H]1O.
What is the InChIKey of (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one?
The InChIKey is AFSCZQXESGAGKA-VOENHSJQSA-N. The full InChI is InChI=1S/C34H44O4/c1-20(18-30-31(23(4)33(37)38-30)25-10-7-6-8-11-25)27-15-16-28-24(12-9-17-34(27,28)5)13-14-26-19-29(35)22(3)32(36)21(26)2/h6-8,10-11,13-14,20,22,27-32,35-36H,2,4,9,12,15-19H2,1,3,5H3/t20-,22+,27-,28+,29-,30-,31+,32-,34-/m1/s1.
What are the key properties of (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one?
(4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one has a molecular weight of 516.72 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[(2R)-2-[(1R,3aS,7aR)-4-[2-[(3S,4S,5R)-3,5-dihydroxy-4-methyl-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-4-phenyloxolan-2-one is sourced from PubChem (CID 90698230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).