(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

C30H48O4 — CID 11442845

IUPAC(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/CO)[C@@]1(C)C(=O)O
InChIInChI=1S/C30H48O4/c1-19(15-17-31)8-12-23-20(2)9-11-22(30(23,7)27(33)34)18-24-21(3)10-13-25-28(4,5)26(32)14-16-29(24,25)6/h15,22-26,31-32H,2-3,8-14,16-18H2,1,4-7H3,(H,33,34)/b19-15+/t22-,23-,24+,25-,26+,29+,30-/m0/s1
InChIKeyCUJZDYGTVONWHU-OEKAJIIUSA-N
MW472.71 g/mol
LogP6.54
Rot. Bonds7

About (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid

(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (PubChem CID 11442845) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
PubChem CID11442845
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid
SMILESC=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/CO)[C@@]1(C)C(=O)O
InChIInChI=1S/C30H48O4/c1-19(15-17-31)8-12-23-20(2)9-11-22(30(23,7)27(33)34)18-24-21(3)10-13-25-28(4,5)26(32)14-16-29(24,25)6/h15,22-26,31-32H,2-3,8-14,16-18H2,1,4-7H3,(H,33,34)/b19-15+/t22-,23-,24+,25-,26+,29+,30-/m0/s1
InChIKeyCUJZDYGTVONWHU-OEKAJIIUSA-N
XLogP6.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid (CID 11442845) is (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H]1CCC(=C)[C@H](CC/C(C)=C/CO)[C@@]1(C)C(=O)O.
What is the InChIKey of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
The InChIKey is CUJZDYGTVONWHU-OEKAJIIUSA-N. The full InChI is InChI=1S/C30H48O4/c1-19(15-17-31)8-12-23-20(2)9-11-22(30(23,7)27(33)34)18-24-21(3)10-13-25-28(4,5)26(32)14-16-29(24,25)6/h15,22-26,31-32H,2-3,8-14,16-18H2,1,4-7H3,(H,33,34)/b19-15+/t22-,23-,24+,25-,26+,29+,30-/m0/s1.
What are the key properties of (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid?
(1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid has a molecular weight of 472.71 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S)-6-[[(1R,4aR,6R,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-[(E)-5-hydroxy-3-methylpent-3-enyl]-1-methyl-3-methylidenecyclohexane-1-carboxylic acid is sourced from PubChem (CID 11442845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).