[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol

C15H26O — CID 163024518

IUPAC[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
SMILESCC1(C)C=CC[C@@]2(C)C[C@H](CO)C(C)(C)[C@H]12
InChIInChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11-,12+,15+/m1/s1
InChIKeyFZXLNBSTYCEHDA-XUJVJEKNSA-N
MW222.37 g/mol
LogP3.63
Rot. Bonds1

About [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol

[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol (PubChem CID 163024518) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
PubChem CID163024518
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol
SMILESCC1(C)C=CC[C@@]2(C)C[C@H](CO)C(C)(C)[C@H]12
InChIInChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11-,12+,15+/m1/s1
InChIKeyFZXLNBSTYCEHDA-XUJVJEKNSA-N
XLogP3.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 53.63
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,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The IUPAC name of [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol (CID 163024518) is [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol.
What is the SMILES notation for [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The canonical SMILES for [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol is CC1(C)C=CC[C@@]2(C)C[C@H](CO)C(C)(C)[C@H]12.
What is the InChIKey of [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
The InChIKey is FZXLNBSTYCEHDA-XUJVJEKNSA-N. The full InChI is InChI=1S/C15H26O/c1-13(2)7-6-8-15(5)9-11(10-16)14(3,4)12(13)15/h6-7,11-12,16H,8-10H2,1-5H3/t11-,12+,15+/m1/s1.
What are the key properties of [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol?
[(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol has a molecular weight of 222.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS,7aS)-3,3,4,4,7a-pentamethyl-1,2,3a,7-tetrahydroinden-2-yl]methanol is sourced from PubChem (CID 163024518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).