(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol

C16H26O5 — CID 12041136

IUPAC(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O5/c1-4-11(17)13-14(12-10-18-15(2,3)19-12)21-16(20-13)8-6-5-7-9-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyAPAOAVMFZLQYHU-RFQIPJPRSA-N
MW298.38 g/mol
LogP2.13
Rot. Bonds3

About (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol

(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol (PubChem CID 12041136) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
PubChem CID12041136
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol
SMILESC=C[C@H](O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O5/c1-4-11(17)13-14(12-10-18-15(2,3)19-12)21-16(20-13)8-6-5-7-9-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12+,13-,14+/m0/s1
InChIKeyAPAOAVMFZLQYHU-RFQIPJPRSA-N
XLogP2.13
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol (CID 12041136) is (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol is C=C[C@H](O)[C@@H]1OC2(CCCCC2)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol?
The InChIKey is APAOAVMFZLQYHU-RFQIPJPRSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-11(17)13-14(12-10-18-15(2,3)19-12)21-16(20-13)8-6-5-7-9-16/h4,11-14,17H,1,5-10H2,2-3H3/t11-,12+,13-,14+/m0/s1.
What are the key properties of (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol?
(1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol has a molecular weight of 298.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2R,3S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-en-1-ol is sourced from PubChem (CID 12041136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).