(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

C29H42O4 — CID 91360936

IUPAC(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
SMILESC=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIInChI=1S/C29H42O4/c1-16(14-26-17(2)18(3)28(32)33-26)23-11-12-24-21(8-7-13-29(23,24)6)9-10-22-15-25(30)20(5)27(31)19(22)4/h9-10,16-17,20,23-27,30-31H,3-4,7-8,11-15H2,1-2,5-6H3/t16-,17-,20+,23-,24+,25-,26+,27-,29-/m1/s1
InChIKeyXHGINMPRHPSKTP-NFHJTVMKSA-N
MW454.65 g/mol
LogP5.52
Rot. Bonds4

About (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

(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 (PubChem CID 91360936) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91360936
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Name(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
SMILESC=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C
InChIInChI=1S/C29H42O4/c1-16(14-26-17(2)18(3)28(32)33-26)23-11-12-24-21(8-7-13-29(23,24)6)9-10-22-15-25(30)20(5)27(31)19(22)4/h9-10,16-17,20,23-27,30-31H,3-4,7-8,11-15H2,1-2,5-6H3/t16-,17-,20+,23-,24+,25-,26+,27-,29-/m1/s1
InChIKeyXHGINMPRHPSKTP-NFHJTVMKSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(4S,5R)-5-[(2R)-2-[(1R,3aR,4E,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-4-methyl-3-methylideneoxolan-2-one
CID 58668259
(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
(4S,5R)-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 91417397
(4S,5S)-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]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
CID 91580658
(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
(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,5R)-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]-3-methylidene-4-(2-methylpropyl)oxolan-2-one
CID 91474846

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)O[C@@H](C[C@@H](C)[C@H]2CC[C@H]3C(=CC=C4C[C@@H](O)[C@H](C)[C@H](O)C4=C)CCC[C@]23C)[C@@H]1C.
What is the InChIKey of (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?
The InChIKey is XHGINMPRHPSKTP-NFHJTVMKSA-N. The full InChI is InChI=1S/C29H42O4/c1-16(14-26-17(2)18(3)28(32)33-26)23-11-12-24-21(8-7-13-29(23,24)6)9-10-22-15-25(30)20(5)27(31)19(22)4/h9-10,16-17,20,23-27,30-31H,3-4,7-8,11-15H2,1-2,5-6H3/t16-,17-,20+,23-,24+,25-,26+,27-,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.65 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91360936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).