1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol

C15H29O6P — CID 102046626

IUPAC1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
SMILESCCC(O)P(=O)(C(O)CC)[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H29O6P/c1-3-12(16)22(19,13(17)4-2)14(18)11-10-20-15(21-11)8-6-5-7-9-15/h11-14,16-18H,3-10H2,1-2H3/t11-,12?,13?,14-,22?/m0/s1
InChIKeyTWXVNZHWEAAQAY-AUVKTYOZSA-N
MW336.37 g/mol
LogP2.20
Rot. Bonds6

About 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol

1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol (PubChem CID 102046626) has the molecular formula C15H29O6P and a molecular weight of 336.37 g/mol. Its IUPAC name is 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol.

Molecular Properties

Compound Name1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
PubChem CID102046626
Molecular FormulaC15H29O6P
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol
SMILESCCC(O)P(=O)(C(O)CC)[C@H](O)[C@@H]1COC2(CCCCC2)O1
InChIInChI=1S/C15H29O6P/c1-3-12(16)22(19,13(17)4-2)14(18)11-10-20-15(21-11)8-6-5-7-9-15/h11-14,16-18H,3-10H2,1-2H3/t11-,12?,13?,14-,22?/m0/s1
InChIKeyTWXVNZHWEAAQAY-AUVKTYOZSA-N
XLogP2.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]pentan-1-ol
CID 10353745
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]pentadecan-1-ol
CID 100962398
(1S)-1-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]heptan-1-ol
CID 100962399
(2S)-2-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-hydroxyacetonitrile
CID 101092825
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-en-1-ol
CID 13483391
(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-iodoprop-2-en-1-ol
CID 23656042
3-(1-nitropropan-2-yl)-1,4-dioxaspiro[4.5]decane
CID 604101
(3S)-3-ethyl-1,4-dioxaspiro[4.5]decane
CID 129156956
methyl (E)-4-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-4-hydroxybut-2-enoate
CID 71732531
(2S,3R)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-(methylamino)butanoic acid
CID 139555972
[(1S)-1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]but-3-enyl] acetate
CID 102479753
1-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-phenylethanol
CID 22856131

Frequently Asked Questions

What is the IUPAC name of 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol?
The IUPAC name of 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol (CID 102046626) is 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol.
What is the SMILES notation for 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol?
The canonical SMILES for 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol is CCC(O)P(=O)(C(O)CC)[C@H](O)[C@@H]1COC2(CCCCC2)O1.
What is the InChIKey of 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol?
The InChIKey is TWXVNZHWEAAQAY-AUVKTYOZSA-N. The full InChI is InChI=1S/C15H29O6P/c1-3-12(16)22(19,13(17)4-2)14(18)11-10-20-15(21-11)8-6-5-7-9-15/h11-14,16-18H,3-10H2,1-2H3/t11-,12?,13?,14-,22?/m0/s1.
What are the key properties of 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol?
1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol has a molecular weight of 336.37 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(S)-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-hydroxymethyl]-(1-hydroxypropyl)phosphoryl]propan-1-ol is sourced from PubChem (CID 102046626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).