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

C19H32O5 — CID 89276743

IUPAC[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)(CO)CC2)O1
InChIInChI=1S/C19H32O5/c1-17(16-10-14-3-2-4-15(9-14)11-16)22-19(24-23-17)7-5-18(12-20,13-21)6-8-19/h14-16,20-21H,2-13H2,1H3/t14?,15?,16?,17-/m0/s1
InChIKeyPUVBKSHCIIRTOD-GZUIOVLMSA-N
MW340.46 g/mol
LogP3.14
Rot. Bonds3

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

[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol (PubChem CID 89276743) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
PubChem CID89276743
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol
SMILESC[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)(CO)CC2)O1
InChIInChI=1S/C19H32O5/c1-17(16-10-14-3-2-4-15(9-14)11-16)22-19(24-23-17)7-5-18(12-20,13-21)6-8-19/h14-16,20-21H,2-13H2,1H3/t14?,15?,16?,17-/m0/s1
InChIKeyPUVBKSHCIIRTOD-GZUIOVLMSA-N
XLogP3.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The IUPAC name of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol (CID 89276743) is [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-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)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The canonical SMILES for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol is C[C@@]1(C2CC3CCCC(C3)C2)OOC2(CCC(CO)(CO)CC2)O1.
What is the InChIKey of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
The InChIKey is PUVBKSHCIIRTOD-GZUIOVLMSA-N. The full InChI is InChI=1S/C19H32O5/c1-17(16-10-14-3-2-4-15(9-14)11-16)22-19(24-23-17)7-5-18(12-20,13-21)6-8-19/h14-16,20-21H,2-13H2,1H3/t14?,15?,16?,17-/m0/s1.
What are the key properties of [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol?
[(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol has a molecular weight of 340.46 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bicyclo[3.3.1]nonanyl)-8-(hydroxymethyl)-3-methyl-1,2,4-trioxaspiro[4.5]decan-8-yl]methanol is sourced from PubChem (CID 89276743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).