[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol

C18H30O4 — CID 89276744

IUPAC[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)CC2)O1
InChIInChI=1S/C18H30O4/c1-17(16-10-14-3-2-4-15(9-14)11-16)20-18(22-21-17)7-5-13(12-19)6-8-18/h13-16,19H,2-12H2,1H3/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyDMDBTBSXEJGGRN-NFSPANSCSA-N
MW310.43 g/mol
LogP3.78
Rot. Bonds2

About [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol

[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol (PubChem CID 89276744) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
PubChem CID89276744
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)CC2)O1
InChIInChI=1S/C18H30O4/c1-17(16-10-14-3-2-4-15(9-14)11-16)20-18(22-21-17)7-5-13(12-19)6-8-18/h13-16,19H,2-12H2,1H3/t13?,14?,15?,16?,17-,18?/m0/s1
InChIKeyDMDBTBSXEJGGRN-NFSPANSCSA-N
XLogP3.78
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol (CID 89276744) is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol.
What is the SMILES notation for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The canonical SMILES for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol is C[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)CC2)O1.
What is the InChIKey of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The InChIKey is DMDBTBSXEJGGRN-NFSPANSCSA-N. The full InChI is InChI=1S/C18H30O4/c1-17(16-10-14-3-2-4-15(9-14)11-16)20-18(22-21-17)7-5-13(12-19)6-8-18/h13-16,19H,2-12H2,1H3/t13?,14?,15?,16?,17-,18?/m0/s1.
What are the key properties of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol has a molecular weight of 310.43 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol is sourced from PubChem (CID 89276744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).