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

C20H34O2 — CID 15747920

IUPAC(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
SMILESC=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C20H34O2/c1-7-18(4,22)11-12-19(5)15(3)13-17(21)20(6)14(2)9-8-10-16(19)20/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyDAIYBBXKWRKCCZ-NADOGSGZSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

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

(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol (PubChem CID 15747920) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
PubChem CID15747920
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol
SMILESC=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C20H34O2/c1-7-18(4,22)11-12-19(5)15(3)13-17(21)20(6)14(2)9-8-10-16(19)20/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/t15-,16-,17+,18-,19+,20+/m1/s1
InChIKeyDAIYBBXKWRKCCZ-NADOGSGZSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The IUPAC name of (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol (CID 15747920) is (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol.
What is the SMILES notation for (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The canonical SMILES for (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol is C=C[C@@](C)(O)CC[C@@]1(C)[C@H](C)C[C@H](O)[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
The InChIKey is DAIYBBXKWRKCCZ-NADOGSGZSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(4,22)11-12-19(5)15(3)13-17(21)20(6)14(2)9-8-10-16(19)20/h7,9,15-17,21-22H,1,8,10-13H2,2-6H3/t15-,16-,17+,18-,19+,20+/m1/s1.
What are the key properties of (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol?
(1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol has a molecular weight of 306.49 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S,4aR,8aR)-4-[(3S)-3-hydroxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-1,2,3,4a,5,6-hexahydronaphthalen-1-ol is sourced from PubChem (CID 15747920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).