[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol

C20H34O — CID 15409096

IUPAC[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol
SMILESCC(C)=CCC[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H34O/c1-15(2)9-7-12-19(5)17(14-21)13-16-10-8-11-18(3,4)20(16,19)6/h9-10,17,21H,7-8,11-14H2,1-6H3/t17-,19-,20-/m1/s1
InChIKeyZOEKHZKDHHUENY-MISYRCLQSA-N
MW290.49 g/mol
LogP5.50
Rot. Bonds4

About [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol

[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol (PubChem CID 15409096) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol
PubChem CID15409096
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol
SMILESCC(C)=CCC[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C
InChIInChI=1S/C20H34O/c1-15(2)9-7-12-19(5)17(14-21)13-16-10-8-11-18(3,4)20(16,19)6/h9-10,17,21H,7-8,11-14H2,1-6H3/t17-,19-,20-/m1/s1
InChIKeyZOEKHZKDHHUENY-MISYRCLQSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol?
The IUPAC name of [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol (CID 15409096) is [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol.
What is the SMILES notation for [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol?
The canonical SMILES for [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol is CC(C)=CCC[C@]1(C)[C@@H](CO)CC2=CCCC(C)(C)[C@@]21C.
What is the InChIKey of [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol?
The InChIKey is ZOEKHZKDHHUENY-MISYRCLQSA-N. The full InChI is InChI=1S/C20H34O/c1-15(2)9-7-12-19(5)17(14-21)13-16-10-8-11-18(3,4)20(16,19)6/h9-10,17,21H,7-8,11-14H2,1-6H3/t17-,19-,20-/m1/s1.
What are the key properties of [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol?
[(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol has a molecular weight of 290.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,3aS)-3,3a,4,4-tetramethyl-3-(4-methylpent-3-enyl)-1,2,5,6-tetrahydroinden-2-yl]methanol is sourced from PubChem (CID 15409096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).