1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

C17H26O6 — CID 101084514

IUPAC1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)/C(C)=C(/C=C)COCOC
InChIInChI=1S/C17H26O6/c1-7-12(9-21-10-20-6)11(3)14(19)16-15(13(18)8-2)22-17(4,5)23-16/h7-8,14-16,19H,1-2,9-10H2,3-6H3/b12-11-/t14-,15-,16+/m1/s1
InChIKeyMCUCMBZSSMARDW-BTUISNHYSA-N
MW326.39 g/mol
LogP1.75
Rot. Bonds9

About 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one

1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (PubChem CID 101084514) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
PubChem CID101084514
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Name1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)/C(C)=C(/C=C)COCOC
InChIInChI=1S/C17H26O6/c1-7-12(9-21-10-20-6)11(3)14(19)16-15(13(18)8-2)22-17(4,5)23-16/h7-8,14-16,19H,1-2,9-10H2,3-6H3/b12-11-/t14-,15-,16+/m1/s1
InChIKeyMCUCMBZSSMARDW-BTUISNHYSA-N
XLogP1.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one (CID 101084514) is 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is C=CC(=O)[C@H]1OC(C)(C)O[C@H]1[C@H](O)/C(C)=C(/C=C)COCOC.
What is the InChIKey of 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
The InChIKey is MCUCMBZSSMARDW-BTUISNHYSA-N. The full InChI is InChI=1S/C17H26O6/c1-7-12(9-21-10-20-6)11(3)14(19)16-15(13(18)8-2)22-17(4,5)23-16/h7-8,14-16,19H,1-2,9-10H2,3-6H3/b12-11-/t14-,15-,16+/m1/s1.
What are the key properties of 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one?
1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one has a molecular weight of 326.39 g/mol, XLogP of 1.75, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-[(1R,2Z)-1-hydroxy-3-(methoxymethoxymethyl)-2-methylpenta-2,4-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-en-1-one is sourced from PubChem (CID 101084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).