[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol

C15H26O — CID 135040663

IUPAC[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol
SMILESCC1=C[C@H](CO)C(C)(C)[C@@]12CCCC2(C)C
InChIInChI=1S/C15H26O/c1-11-9-12(10-16)14(4,5)15(11)8-6-7-13(15,2)3/h9,12,16H,6-8,10H2,1-5H3/t12-,15+/m1/s1
InChIKeyKJYKEAYNZFLDKB-DOMZBBRYSA-N
MW222.37 g/mol
LogP3.78
Rot. Bonds1

About [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol

[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol (PubChem CID 135040663) has the molecular formula C15H26O and a molecular weight of 222.37 g/mol. Its IUPAC name is [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol.

Molecular Properties

Compound Name[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol
PubChem CID135040663
Molecular FormulaC15H26O
Molecular Weight222.37 g/mol
Exact Mass222.20
IUPAC Name[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol
SMILESCC1=C[C@H](CO)C(C)(C)[C@@]12CCCC2(C)C
InChIInChI=1S/C15H26O/c1-11-9-12(10-16)14(4,5)15(11)8-6-7-13(15,2)3/h9,12,16H,6-8,10H2,1-5H3/t12-,15+/m1/s1
InChIKeyKJYKEAYNZFLDKB-DOMZBBRYSA-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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Related Compounds

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CID 31408
Sandalore
CID 103212
Nopol, (+-)-
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CID 89239667
Bicyclo[4.1.0]hept-4-ene-3-methanol, 4,7,7-trimethyl-
CID 85800
2-Cyclohexene-1-propanol, alpha,2,6,6-tetramethyl-
CID 166894
2-[(8R,8aR)-8,8a-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-yl]propan-1-ol
CID 91748873
2-Methyl-5-norbornene-2-methanol
CID 98088
Bicyclo[2.2.1]hept-5-ene-2-methanol, 5,6-dimethyl-1-(1-methylethenyl)-
CID 86114
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-delta-methylene-
CID 16063533
Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol?
The IUPAC name of [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol (CID 135040663) is [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol.
What is the SMILES notation for [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol?
The canonical SMILES for [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol is CC1=C[C@H](CO)C(C)(C)[C@@]12CCCC2(C)C.
What is the InChIKey of [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol?
The InChIKey is KJYKEAYNZFLDKB-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H26O/c1-11-9-12(10-16)14(4,5)15(11)8-6-7-13(15,2)3/h9,12,16H,6-8,10H2,1-5H3/t12-,15+/m1/s1.
What are the key properties of [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol?
[(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-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 [(3S,5R)-1,4,4,9,9-pentamethylspiro[4.4]non-1-en-3-yl]methanol is sourced from PubChem (CID 135040663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).