(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol

C20H30O — CID 46906458

IUPAC(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol
SMILESC=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)C=CC=C(C)[C@H]2C1
InChIInChI=1S/C20H30O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6-7,9,11-12,17-18,21H,1,8,10,13-14H2,2-5H3/b11-6+/t17-,18+,20-/m0/s1
InChIKeyMTVZOJVTVZWEBK-RNSWOICUSA-N
MW286.46 g/mol
LogP5.20
Rot. Bonds4

About (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol

(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol (PubChem CID 46906458) has the molecular formula C20H30O and a molecular weight of 286.46 g/mol. Its IUPAC name is (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol.

Molecular Properties

Compound Name(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol
PubChem CID46906458
Molecular FormulaC20H30O
Molecular Weight286.46 g/mol
Exact Mass286.23
IUPAC Name(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol
SMILESC=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)C=CC=C(C)[C@H]2C1
InChIInChI=1S/C20H30O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6-7,9,11-12,17-18,21H,1,8,10,13-14H2,2-5H3/b11-6+/t17-,18+,20-/m0/s1
InChIKeyMTVZOJVTVZWEBK-RNSWOICUSA-N
XLogP5.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol with MolForge

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Related Compounds

Fuscol
CID 10891538
Kolavenol
CID 6442554
CID 21589922
CID 21589922
(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-ol
CID 14828730
2-[(4aR,8R)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
CID 21587068
(3E,5E)-6-[(2S,4aR,8aS)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]-2-methylhepta-3,5-dien-2-ol
CID 21669845
(+)-Kolavenol
CID 122401978
6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
CID 162956867
(4aS,7R)-2,4a-dimethyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 76334194
(3E,5E)-6-[(1S,3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhexa-3,5-dien-2-ol
CID 53484200
(E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 91884729
2-[(4aS,8S)-4a,8-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-yl]propan-2-ol
CID 102058048

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol?
The IUPAC name of (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol (CID 46906458) is (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol.
What is the SMILES notation for (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol?
The canonical SMILES for (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol is C=C(C/C=C/C(C)(C)O)[C@H]1CC[C@]2(C)C=CC=C(C)[C@H]2C1.
What is the InChIKey of (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol?
The InChIKey is MTVZOJVTVZWEBK-RNSWOICUSA-N. The full InChI is InChI=1S/C20H30O/c1-15(8-6-11-19(3,4)21)17-10-13-20(5)12-7-9-16(2)18(20)14-17/h6-7,9,11-12,17-18,21H,1,8,10,13-14H2,2-5H3/b11-6+/t17-,18+,20-/m0/s1.
What are the key properties of (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol?
(3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol has a molecular weight of 286.46 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(2S,4aR,8aR)-4a,8-dimethyl-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]-2-methylhepta-3,6-dien-2-ol is sourced from PubChem (CID 46906458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).