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

C31H52O5 — CID 162853632

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

methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 162853632) has the molecular formula C31H52O5 and a molecular weight of 504.75 g/mol. Its IUPAC name is methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
• PubChem CID: 162853632
• Molecular Formula: C31H52O5
• Molecular Weight: 504.75 g/mol
• Exact Mass: 504.38
• IUPAC Name: methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate
• SMILES: C=C(CO)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC
• InChI: InChI=1S/C31H52O5/c1-20(19-32)21-11-17-30(6)24(28(21,4)15-14-26(33)35-8)10-9-22-23(12-16-29(22,30)5)31(7)18-13-25(36-31)27(2,3)34/h21-25,32,34H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25+,28-,29+,30+,31-/m0/s1
• InChIKey: AUCILUVTQCHJER-SRACOBAWSA-N
• XLogP: 6.06
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.75
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-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,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate (CID 162853632) is methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-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,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-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,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is C=C(CO)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@]4(C)CC[C@H](C(C)(C)O)O4)CC[C@]32C)[C@@]1(C)CCC(=O)OC.

What is the InChIKey of methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?

The InChIKey is AUCILUVTQCHJER-SRACOBAWSA-N. The full InChI is InChI=1S/C31H52O5/c1-20(19-32)21-11-17-30(6)24(28(21,4)15-14-26(33)35-8)10-9-22-23(12-16-29(22,30)5)31(7)18-13-25(36-31)27(2,3)34/h21-25,32,34H,1,9-19H2,2-8H3/t21-,22+,23-,24+,25+,28-,29+,30+,31-/m0/s1.

What are the key properties of methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate?

methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 504.75 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-3-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7-(3-hydroxyprop-1-en-2-yl)-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 162853632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).