(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol

C23H44O3 — CID 100962398

IUPAC(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(24)22-20-25-23(26-22)18-15-13-16-19-23/h21-22,24H,2-20H2,1H3/t21-,22-/m0/s1
InChIKeyPGFVZEYAPUTLTO-VXKWHMMOSA-N
MW368.60 g/mol
LogP6.51
Rot. Bonds14

About (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol

(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol (PubChem CID 100962398) has the molecular formula C23H44O3 and a molecular weight of 368.60 g/mol. Its IUPAC name is (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
PubChem CID100962398
Molecular FormulaC23H44O3
Molecular Weight368.60 g/mol
Exact Mass368.33
IUPAC Name(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
SMILESCCCCCCCCCCCCCC[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(24)22-20-25-23(26-22)18-15-13-16-19-23/h21-22,24H,2-20H2,1H3/t21-,22-/m0/s1
InChIKeyPGFVZEYAPUTLTO-VXKWHMMOSA-N
XLogP6.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.60
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]heptan-1-ol
CID 100962399
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pentadecan-1-ol
CID 71567298
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]nonan-1-ol
CID 11447934
1-(oxiran-2-yl)octadecan-1-ol
CID 57011592
1-(oxiran-2-yl)dodecan-1-ol
CID 14843341
(1S)-1-[(2S)-oxiran-2-yl]octan-1-ol
CID 10975958
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]hexyl benzoate
CID 139247490
tert-butyl-[(1R)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]tridecoxy]-diphenylsilane
CID 102211926
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
CID 102046626
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylethanol
CID 22856131

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol?
The IUPAC name of (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol (CID 100962398) is (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol.
What is the SMILES notation for (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol?
The canonical SMILES for (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol is CCCCCCCCCCCCCC[C@H](O)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol?
The InChIKey is PGFVZEYAPUTLTO-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-21(24)22-20-25-23(26-22)18-15-13-16-19-23/h21-22,24H,2-20H2,1H3/t21-,22-/m0/s1.
What are the key properties of (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol?
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol has a molecular weight of 368.60 g/mol, XLogP of 6.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol is sourced from PubChem (CID 100962398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).