methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

C28H44O4 — CID 163068935

IUPACmethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C28H44O4/c1-18(2)19-10-16-27(5)22(25(19,3)14-12-23(29)31-7)9-8-20-21(11-15-26(20,27)4)28(6)17-13-24(30)32-28/h19-22H,1,8-17H2,2-7H3/t19-,20+,21-,22+,25-,26+,27+,28+/m0/s1
InChIKeyJZVZOANCEJLALY-HENWRBBKSA-N
MW444.66 g/mol
LogP6.48
Rot. Bonds5

About methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 163068935) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID163068935
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namemethyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
SMILESC=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC
InChIInChI=1S/C28H44O4/c1-18(2)19-10-16-27(5)22(25(19,3)14-12-23(29)31-7)9-8-20-21(11-15-26(20,27)4)28(6)17-13-24(30)32-28/h19-22H,1,8-17H2,2-7H3/t19-,20+,21-,22+,25-,26+,27+,28+/m0/s1
InChIKeyJZVZOANCEJLALY-HENWRBBKSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.48
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,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Related Compounds

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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
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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
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3-Oxobetulin acetate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 163068935) is methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@]4(C)CCC(=O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is JZVZOANCEJLALY-HENWRBBKSA-N. The full InChI is InChI=1S/C28H44O4/c1-18(2)19-10-16-27(5)22(25(19,3)14-12-23(29)31-7)9-8-20-21(11-15-26(20,27)4)28(6)17-13-24(30)32-28/h19-22H,1,8-17H2,2-7H3/t19-,20+,21-,22+,25-,26+,27+,28+/m0/s1.
What are the key properties of methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 444.66 g/mol, XLogP of 6.48, 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,9bR)-6,9a,9b-trimethyl-3-[(2R)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 163068935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).