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

C20H34O2 — CID 5318243

IUPAC(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
SMILESC=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12
InChIInChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyYBIQUOCNAHKKPT-QIXFSGBHSA-N
MW306.49 g/mol
LogP4.47
Rot. Bonds4

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

(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol (PubChem CID 5318243) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
PubChem CID5318243
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol
SMILESC=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12
InChIInChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyYBIQUOCNAHKKPT-QIXFSGBHSA-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 (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The IUPAC name of (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol (CID 5318243) is (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol is C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](O)C[C@H]12.
What is the InChIKey of (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
The InChIKey is YBIQUOCNAHKKPT-QIXFSGBHSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-18(4,22)10-11-20(6)14(2)8-9-19(5)15(3)12-16(21)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol?
(2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-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 (2S,4aR,7R,8S,8aR)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalen-2-ol is sourced from PubChem (CID 5318243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).