3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid

C27H38O3 — CID 10179787

IUPAC3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIInChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
InChIKeyIIMZFSAVKIVVHG-DAANFHMWSA-N
MW410.60 g/mol
LogP7.16
Rot. Bonds6

About 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid

3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid (PubChem CID 10179787) has the molecular formula C27H38O3 and a molecular weight of 410.60 g/mol. Its IUPAC name is 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid
PubChem CID10179787
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
IUPAC Name3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid
SMILESCC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12
InChIInChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1
InChIKeyIIMZFSAVKIVVHG-DAANFHMWSA-N
XLogP7.16
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid (CID 10179787) is 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid is CC(C)=CCC[C@@]1(C)CCC[C@]2(C)[C@@H](Cc3cc(C(=O)O)ccc3O)C(C)=CC[C@@H]12.
What is the InChIKey of 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
The InChIKey is IIMZFSAVKIVVHG-DAANFHMWSA-N. The full InChI is InChI=1S/C27H38O3/c1-18(2)8-6-13-26(4)14-7-15-27(5)22(19(3)9-12-24(26)27)17-21-16-20(25(29)30)10-11-23(21)28/h8-11,16,22,24,28H,6-7,12-15,17H2,1-5H3,(H,29,30)/t22-,24-,26-,27+/m0/s1.
What are the key properties of 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid?
3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid has a molecular weight of 410.60 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,4aS,5R,8aS)-2,5,8a-trimethyl-5-(4-methylpent-3-enyl)-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoic acid is sourced from PubChem (CID 10179787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).