(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol

C20H34O2 — CID 163044754

IUPAC(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
SMILESCC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O
InChIInChI=1S/C20H34O2/c1-14(9-12-21)7-8-16-15(2)17(22)13-18-19(3,4)10-6-11-20(16,18)5/h9,17-18,21-22H,6-8,10-13H2,1-5H3/b14-9+/t17-,18-,20+/m1/s1
InChIKeyJBBNHTOZZBOLGD-IXTZQUPVSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds4

About (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol

(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol (PubChem CID 163044754) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
PubChem CID163044754
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
SMILESCC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O
InChIInChI=1S/C20H34O2/c1-14(9-12-21)7-8-16-15(2)17(22)13-18-19(3,4)10-6-11-20(16,18)5/h9,17-18,21-22H,6-8,10-13H2,1-5H3/b14-9+/t17-,18-,20+/m1/s1
InChIKeyJBBNHTOZZBOLGD-IXTZQUPVSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol with MolForge

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Related Compounds

(Z)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15720133
(1R,2S,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 15452483
[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 14633131
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
[5-[5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162948840
[3-[(E)-5-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl]-4-(methoxymethoxy)phenyl]methanol
CID 11453490
(E)-5-[(1R,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 10469492
(Z)-5-[(1R,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 124521290
(1R,2R,4aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-ol
CID 6442181
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
8-[6-(2,2-dimethyl-6-methylidenecyclohexyl)-4-methylhex-3-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalene
CID 162998240
[(E)-5-[(4aR,5S,8aS)-5-formyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162940864

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The IUPAC name of (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol (CID 163044754) is (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol is CC1=C(CC/C(C)=C/CO)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O.
What is the InChIKey of (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The InChIKey is JBBNHTOZZBOLGD-IXTZQUPVSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(9-12-21)7-8-16-15(2)17(22)13-18-19(3,4)10-6-11-20(16,18)5/h9,17-18,21-22H,6-8,10-13H2,1-5H3/b14-9+/t17-,18-,20+/m1/s1.
What are the key properties of (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
(2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aR)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 163044754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).