[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol

C15H26O — CID 135040744

IUPAC[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol
SMILESCC1=C2C[C@H](CO)C(C)(C)[C@@H]2C(C)(C)CC1
InChIInChI=1S/C15H26O/c1-10-6-7-14(2,3)13-12(10)8-11(9-16)15(13,4)5/h11,13,16H,6-9H2,1-5H3/t11-,13+/m1/s1
InChIKeyTWBBKSVRWRNTPJ-YPMHNXCESA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol

[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol (PubChem CID 135040744) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol
PubChem CID135040744
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol
SMILESCC1=C2C[C@H](CO)C(C)(C)[C@@H]2C(C)(C)CC1
InChIInChI=1S/C15H26O/c1-10-6-7-14(2,3)13-12(10)8-11(9-16)15(13,4)5/h11,13,16H,6-9H2,1-5H3/t11-,13+/m1/s1
InChIKeyTWBBKSVRWRNTPJ-YPMHNXCESA-N
XLogP3.78
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 ≤ 53.78
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)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol?
The IUPAC name of [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol (CID 135040744) is [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol.
What is the SMILES notation for [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol?
The canonical SMILES for [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol is CC1=C2C[C@H](CO)C(C)(C)[C@@H]2C(C)(C)CC1.
What is the InChIKey of [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol?
The InChIKey is TWBBKSVRWRNTPJ-YPMHNXCESA-N. The full InChI is InChI=1S/C15H26O/c1-10-6-7-14(2,3)13-12(10)8-11(9-16)15(13,4)5/h11,13,16H,6-9H2,1-5H3/t11-,13+/m1/s1.
What are the key properties of [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol?
[(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol has a molecular weight of 222.37 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aS)-3,3,4,4,7-pentamethyl-2,3a,5,6-tetrahydro-1H-inden-2-yl]methanol is sourced from PubChem (CID 135040744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).