(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C20H34O — CID 162910498

IUPAC(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC/C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9+,15-7+/t16-,17-,19+,20-/m1/s1
InChIKeyFUOYNUQYIXMTMU-RBNDNAPOSA-N
MW290.49 g/mol
LogP5.50
Rot. Bonds2

About (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 162910498) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID162910498
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESC/C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9+,15-7+/t16-,17-,19+,20-/m1/s1
InChIKeyFUOYNUQYIXMTMU-RBNDNAPOSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Related Compounds

ethyl (4E)-5-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpenta-2,4-dienoate
CID 89201793
(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 11390781
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
(1R,8aS)-2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-3-enyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118288330
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(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
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(1S,2R,4aS,8aS)-1-[(1S)-1-hydroxy-3-methylpenta-2,4-dienyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 57062192
(4aS,8S,8aS)-4,4,7,8a-tetramethyl-8-[(1E,3Z)-3-methylpenta-1,3-dienyl]-1,2,3,4a,5,8-hexahydronaphthalene
CID 15139543
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 162910498) is (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is C/C=C(C)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O.
What is the InChIKey of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is FUOYNUQYIXMTMU-RBNDNAPOSA-N. The full InChI is InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9-10,16-17,21H,8,11-14H2,1-6H3/b10-9+,15-7+/t16-,17-,19+,20-/m1/s1.
What are the key properties of (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aR,8aS)-2,5,5,8a-tetramethyl-1-[(1E,3E)-3-methylpenta-1,3-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 162910498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).