(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol

C22H34O5 — CID 11581669

IUPAC(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol
SMILESC[C@H]([C@@H](O)[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H34O5/c1-16(13-25-14-18-9-5-3-6-10-18)20(23)17(2)21(24)19-15-26-22(27-19)11-7-4-8-12-22/h3,5-6,9-10,16-17,19-21,23-24H,4,7-8,11-15H2,1-2H3/t16-,17+,19-,20-,21-/m0/s1
InChIKeyRJIAYMIJOLSVBF-ZZEDZQHJSA-N
MW378.51 g/mol
LogP3.27
Rot. Bonds8

About (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol

(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol (PubChem CID 11581669) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol
PubChem CID11581669
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol
SMILESC[C@H]([C@@H](O)[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C22H34O5/c1-16(13-25-14-18-9-5-3-6-10-18)20(23)17(2)21(24)19-15-26-22(27-19)11-7-4-8-12-22/h3,5-6,9-10,16-17,19-21,23-24H,4,7-8,11-15H2,1-2H3/t16-,17+,19-,20-,21-/m0/s1
InChIKeyRJIAYMIJOLSVBF-ZZEDZQHJSA-N
XLogP3.27
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol 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 (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol?
The IUPAC name of (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol (CID 11581669) is (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol.
What is the SMILES notation for (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol?
The canonical SMILES for (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol is C[C@H]([C@@H](O)[C@@H](C)COCc1ccccc1)[C@H](O)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol?
The InChIKey is RJIAYMIJOLSVBF-ZZEDZQHJSA-N. The full InChI is InChI=1S/C22H34O5/c1-16(13-25-14-18-9-5-3-6-10-18)20(23)17(2)21(24)19-15-26-22(27-19)11-7-4-8-12-22/h3,5-6,9-10,16-17,19-21,23-24H,4,7-8,11-15H2,1-2H3/t16-,17+,19-,20-,21-/m0/s1.
What are the key properties of (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol?
(1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol has a molecular weight of 378.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,4-dimethyl-5-phenylmethoxypentane-1,3-diol is sourced from PubChem (CID 11581669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).