(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

C20H34O2 — CID 15867196

IUPAC(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
SMILESC=C[C@@](C)(O)C/C=C1/[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,9,15,21-22H,1,8,10-14H2,2-6H3/b16-9+/t15-,18+,19-,20-/m0/s1
InChIKeyYIHUQJJOSHTVNJ-UATPGSMNSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds3

About (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

(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 (PubChem CID 15867196) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15867196
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(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
SMILESC=C[C@@](C)(O)C/C=C1/[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H34O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,9,15,21-22H,1,8,10-14H2,2-6H3/b16-9+/t15-,18+,19-,20-/m0/s1
InChIKeyYIHUQJJOSHTVNJ-UATPGSMNSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Related Compounds

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CID 40557053
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
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CID 162935253
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C[C@@](C)(O)C/C=C1/[C@@](C)(O)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of (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?
The InChIKey is YIHUQJJOSHTVNJ-UATPGSMNSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,9,15,21-22H,1,8,10-14H2,2-6H3/b16-9+/t15-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 306.49 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15867196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).