methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

C29H46O4 — CID 163014071

IUPACmethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C29H46O4/c1-19(2)20-9-15-26(4)21(25(20,3)14-12-23(30)32-8)10-16-27(5)22(11-18-29(26,27)7)28(6)17-13-24(31)33-28/h20-22H,1,9-18H2,2-8H3/t20-,21+,22-,25-,26+,27+,28+,29-/m0/s1
InChIKeyKIMMGHVVFFFJPX-SODAFGKNSA-N
MW458.68 g/mol
LogP6.87
Rot. Bonds5

About methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 163014071) has the molecular formula C29H46O4 and a molecular weight of 458.68 g/mol. Its IUPAC name is methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID163014071
Molecular FormulaC29H46O4
Molecular Weight458.68 g/mol
Exact Mass458.34
IUPAC Namemethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C29H46O4/c1-19(2)20-9-15-26(4)21(25(20,3)14-12-23(30)32-8)10-16-27(5)22(11-18-29(26,27)7)28(6)17-13-24(31)33-28/h20-22H,1,9-18H2,2-8H3/t20-,21+,22-,25-,26+,27+,28+,29-/m0/s1
InChIKeyKIMMGHVVFFFJPX-SODAFGKNSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate 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

Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, gamma-lactone, (17alpha)-
CID 101931
Shoreic Acid
CID 12315515
methyl 3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoate
CID 637031
3-[(3R,3aR,5aS,6S,7S,9bR)-3a,6,9b-trimethyl-3-[(2R)-1-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]propan-2-yl]-7-prop-1-en-2-yl-1,2,3,4,5,5a,7,8-octahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 21602071
Methyl Shoreate
CID 44421646
Methyl Betulonate
CID 10766700
Eichlerialactone
CID 76313961
Helianyl octanoate
CID 131752338
acetyl (1R,2R,5S,8R,9R,10R,13R,14R,20R)-1,2,14,19,19-pentamethyl-16,18-dioxo-8-prop-1-en-2-yl-17-oxapentacyclo[11.9.0.02,10.05,9.014,20]docosane-5-carboxylate
CID 11203297
3-Oxobetulin acetate
CID 15768091
20-Spirox-4-ene-3,20-dione
CID 631125
3,4-Secodammar-4(28)-en-3-oic acid, 20,24-epoxy-25-hydroxy-, (24S)-
CID 588519

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate (CID 163014071) is methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@@]23C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is KIMMGHVVFFFJPX-SODAFGKNSA-N. The full InChI is InChI=1S/C29H46O4/c1-19(2)20-9-15-26(4)21(25(20,3)14-12-23(30)32-8)10-16-27(5)22(11-18-29(26,27)7)28(6)17-13-24(31)33-28/h20-22H,1,9-18H2,2-8H3/t20-,21+,22-,25-,26+,27+,28+,29-/m0/s1.
What are the key properties of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 458.68 g/mol, XLogP of 6.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bS)-3a,6,9a,9b-tetramethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-2,3,4,5,5a,7,8,9-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 163014071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).