3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

C30H50O6 — CID 162820385

About 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid

3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (PubChem CID 162820385) has the molecular formula C30H50O6 and a molecular weight of 506.72 g/mol. Its IUPAC name is 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• PubChem CID: 162820385
• Molecular Formula: C30H50O6
• Molecular Weight: 506.72 g/mol
• Exact Mass: 506.36
• IUPAC Name: 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• SMILES: C=C(C)C1C[C@H](O)[C@]2(C)C(CCC3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)C[C@H](O)[C@]32C)[C@@]1(C)CCC(=O)O
• InChI: InChI=1S/C30H50O6/c1-17(2)19-15-23(32)30(8)21(27(19,5)13-12-25(33)34)10-9-18-20(16-22(31)29(18,30)7)28(6)14-11-24(36-28)26(3,4)35/h18-24,31-32,35H,1,9-16H2,2-8H3,(H,33,34)/t18?,19?,20-,21?,22-,23-,24-,27-,28-,29-,30-/m0/s1
• InChIKey: QASYITVEEGPNPT-MNAUKPDGSA-N
• XLogP: 4.94
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.72
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
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 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The IUPAC name of 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid (CID 162820385) is 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid.

What is the SMILES notation for 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid?

The canonical SMILES for 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is C=C(C)C1C[C@H](O)[C@]2(C)C(CCC3[C@@H]([C@]4(C)CC[C@@H](C(C)(C)O)O4)C[C@H](O)[C@]32C)[C@@]1(C)CCC(=O)O.

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

The InChIKey is QASYITVEEGPNPT-MNAUKPDGSA-N. The full InChI is InChI=1S/C30H50O6/c1-17(2)19-15-23(32)30(8)21(27(19,5)13-12-25(33)34)10-9-18-20(16-22(31)29(18,30)7)28(6)14-11-24(36-28)26(3,4)35/h18-24,31-32,35H,1,9-16H2,2-8H3,(H,33,34)/t18?,19?,20-,21?,22-,23-,24-,27-,28-,29-,30-/m0/s1.

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

3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid has a molecular weight of 506.72 g/mol, XLogP of 4.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,6S,9S,9aR,9bR)-1,9-dihydroxy-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid is sourced from PubChem (CID 162820385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).