2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol

C16H21ClO3 — CID 148700038

IUPAC2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol
SMILESOCC[C@H]1C[C@@H](c2ccccc2Cl)OC2(CCCC2)O1
InChIInChI=1S/C16H21ClO3/c17-14-6-2-1-5-13(14)15-11-12(7-10-18)19-16(20-15)8-3-4-9-16/h1-2,5-6,12,15,18H,3-4,7-11H2/t12-,15-/m0/s1
InChIKeyNVENGIAKXYXITN-WFASDCNBSA-N
MW296.79 g/mol
LogP3.84
Rot. Bonds3

About 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol

2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol (PubChem CID 148700038) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol.

Molecular Properties

Compound Name2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol
PubChem CID148700038
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol
SMILESOCC[C@H]1C[C@@H](c2ccccc2Cl)OC2(CCCC2)O1
InChIInChI=1S/C16H21ClO3/c17-14-6-2-1-5-13(14)15-11-12(7-10-18)19-16(20-15)8-3-4-9-16/h1-2,5-6,12,15,18H,3-4,7-11H2/t12-,15-/m0/s1
InChIKeyNVENGIAKXYXITN-WFASDCNBSA-N
XLogP3.84
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol?
The IUPAC name of 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol (CID 148700038) is 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol.
What is the SMILES notation for 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol?
The canonical SMILES for 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol is OCC[C@H]1C[C@@H](c2ccccc2Cl)OC2(CCCC2)O1.
What is the InChIKey of 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol?
The InChIKey is NVENGIAKXYXITN-WFASDCNBSA-N. The full InChI is InChI=1S/C16H21ClO3/c17-14-6-2-1-5-13(14)15-11-12(7-10-18)19-16(20-15)8-3-4-9-16/h1-2,5-6,12,15,18H,3-4,7-11H2/t12-,15-/m0/s1.
What are the key properties of 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol?
2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol has a molecular weight of 296.79 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S,9S)-9-(2-chlorophenyl)-6,10-dioxaspiro[4.5]decan-7-yl]ethanol is sourced from PubChem (CID 148700038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).