(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol

C20H32O — CID 46848860

IUPAC(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@H](C1)C(C)=CC[C@@H]2O
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)18(13-17)16(4)9-10-19(20)21/h7,9,17-19,21H,3,6,8,10-13H2,1-2,4-5H3/t17-,18+,19-,20-/m0/s1
InChIKeyNJRDJVYVVKTPQA-YRPNKDGESA-N
MW288.48 g/mol
LogP5.42
Rot. Bonds4

About (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol

(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol (PubChem CID 46848860) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
PubChem CID46848860
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol
SMILESC=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@H](C1)C(C)=CC[C@@H]2O
InChIInChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)18(13-17)16(4)9-10-19(20)21/h7,9,17-19,21H,3,6,8,10-13H2,1-2,4-5H3/t17-,18+,19-,20-/m0/s1
InChIKeyNJRDJVYVVKTPQA-YRPNKDGESA-N
XLogP5.42
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol?
The IUPAC name of (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol (CID 46848860) is (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol.
What is the SMILES notation for (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol?
The canonical SMILES for (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol is C=C(CCC=C(C)C)[C@H]1CC[C@@]2(C)[C@H](C1)C(C)=CC[C@@H]2O.
What is the InChIKey of (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol?
The InChIKey is NJRDJVYVVKTPQA-YRPNKDGESA-N. The full InChI is InChI=1S/C20H32O/c1-14(2)7-6-8-15(3)17-11-12-20(5)18(13-17)16(4)9-10-19(20)21/h7,9,17-19,21H,3,6,8,10-13H2,1-2,4-5H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol?
(1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol has a molecular weight of 288.48 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,6S,8aS)-4,8a-dimethyl-6-(6-methylhepta-1,5-dien-2-yl)-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-ol is sourced from PubChem (CID 46848860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).