(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol

C29H50O3 — CID 165067234

IUPAC(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(C)(C)C[C@]2(O)C1.CC1(C)CC[C@@]2(C)CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C16H28O.C13H22O2/c1-12(2)13-6-7-15(5)9-8-14(3,4)11-16(15,17)10-13;1-11(2)6-7-12(3)5-4-10(14)8-13(12,15)9-11/h13,17H,1,6-11H2,2-5H3;15H,4-9H2,1-3H3/t13-,15-,16-;12-,13-/m11/s1
InChIKeySEBUTJPYTKCFHX-REAPHQPISA-N
MW446.72 g/mol
LogP7.00
Rot. Bonds1

About (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol

(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol (PubChem CID 165067234) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol.

Molecular Properties

Compound Name(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol
PubChem CID165067234
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Name(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol
SMILESC=C(C)[C@@H]1CC[C@]2(C)CCC(C)(C)C[C@]2(O)C1.CC1(C)CC[C@@]2(C)CCC(=O)C[C@@]2(O)C1
InChIInChI=1S/C16H28O.C13H22O2/c1-12(2)13-6-7-15(5)9-8-14(3,4)11-16(15,17)10-13;1-11(2)6-7-12(3)5-4-10(14)8-13(12,15)9-11/h13,17H,1,6-11H2,2-5H3;15H,4-9H2,1-3H3/t13-,15-,16-;12-,13-/m11/s1
InChIKeySEBUTJPYTKCFHX-REAPHQPISA-N
XLogP7.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol?
The IUPAC name of (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol (CID 165067234) is (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol.
What is the SMILES notation for (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol?
The canonical SMILES for (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol is C=C(C)[C@@H]1CC[C@]2(C)CCC(C)(C)C[C@]2(O)C1.CC1(C)CC[C@@]2(C)CCC(=O)C[C@@]2(O)C1.
What is the InChIKey of (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol?
The InChIKey is SEBUTJPYTKCFHX-REAPHQPISA-N. The full InChI is InChI=1S/C16H28O.C13H22O2/c1-12(2)13-6-7-15(5)9-8-14(3,4)11-16(15,17)10-13;1-11(2)6-7-12(3)5-4-10(14)8-13(12,15)9-11/h13,17H,1,6-11H2,2-5H3;15H,4-9H2,1-3H3/t13-,15-,16-;12-,13-/m11/s1.
What are the key properties of (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol?
(4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol has a molecular weight of 446.72 g/mol, XLogP of 7.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-8a-hydroxy-4a,7,7-trimethyl-1,3,4,5,6,8-hexahydronaphthalen-2-one;(3R,4aR,8aR)-6,6,8a-trimethyl-3-prop-1-en-2-yl-2,3,4,5,7,8-hexahydro-1H-naphthalen-4a-ol is sourced from PubChem (CID 165067234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).