(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

C20H34O2 — CID 163011909

IUPAC(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESC=C[C@@](C)(O)CC[C@]1(O)C(C)=CC[C@@H]2C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H34O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,9,16,21-22H,1,8,10-14H2,2-6H3/t16-,18-,19-,20+/m1/s1
InChIKeyCCFOZCBUPHBZMK-AFYVEPGGSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds4

About (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol

(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (PubChem CID 163011909) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.

Molecular Properties

Compound Name(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
PubChem CID163011909
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol
SMILESC=C[C@@](C)(O)CC[C@]1(O)C(C)=CC[C@@H]2C(C)(C)CCC[C@]21C
InChIInChI=1S/C20H34O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,9,16,21-22H,1,8,10-14H2,2-6H3/t16-,18-,19-,20+/m1/s1
InChIKeyCCFOZCBUPHBZMK-AFYVEPGGSA-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 (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol with MolForge

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Related Compounds

5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(3S)-5-[(1R,2S,4aR,8aS)-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 91753171
4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 20598214
5-[(1R,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 166035410
(3S)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-ol
CID 154497742
(4aS,8R,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 15275882
8-(3-hydroxy-3-methylpent-4-enyl)-4,4,8a-trimethyl-7-methylidene-1,2,3,5,6,8-hexahydronaphthalen-4a-ol
CID 163094722
(1E,2S,4aS,8aS)-1-[(3S)-3-hydroxy-3-methylpent-4-enylidene]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-2-ol
CID 15867196
(1S,2S,4aS,8aS)-1-[(2S)-2-hydroxy-2-methylbut-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 40557053
(3aS,4S,7aS)-1,1,3a,5-tetramethyl-2-methylidene-4-prop-2-enyl-7,7a-dihydro-3H-inden-4-ol
CID 102170248
(4aS,8R,8aS)-8-[(3S)-3-methoxy-3-methylpent-4-enyl]-4,4,7,8a-tetramethyl-1,2,3,4a,5,8-hexahydronaphthalene
CID 134785769
(1S,4S,4aR,8aS)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-ol
CID 11358693

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The IUPAC name of (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol (CID 163011909) is (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol.
What is the SMILES notation for (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The canonical SMILES for (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is C=C[C@@](C)(O)CC[C@]1(O)C(C)=CC[C@@H]2C(C)(C)CCC[C@]21C.
What is the InChIKey of (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
The InChIKey is CCFOZCBUPHBZMK-AFYVEPGGSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(5,21)13-14-20(22)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h7,9,16,21-22H,1,8,10-14H2,2-6H3/t16-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol?
(1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-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 (1S,4aR,8aR)-1-[(3S)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-ol is sourced from PubChem (CID 163011909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).