(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one

C15H22O6 — CID 11426500

IUPAC(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one
SMILESC=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C15H22O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-12,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,15-/m0/s1
InChIKeyKSNRUGGKJKVYLD-OXIQGZBJSA-N
MW298.34 g/mol
LogP0.94
Rot. Bonds6

About (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one

(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one (PubChem CID 11426500) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one
PubChem CID11426500
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one
SMILESC=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C15H22O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-12,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,15-/m0/s1
InChIKeyKSNRUGGKJKVYLD-OXIQGZBJSA-N
XLogP0.94
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one with MolForge

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Related Compounds

3-Allyl-3,3a,6-trihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387130
3-Allyl-3-allyloxy-3a,6-dihydroxy-tetrahydro-furo[3,2-b]furan-2-one
CID 387131
(4S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-prop-2-enoxy-4-prop-2-enyloxolane-2,3-dione
CID 386049
[(3S)-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-3-prop-2-enyloxolan-3-yl] acetate
CID 386051
[3-Allyl-2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,5-dioxo-tetrahydrofuran-3-yl] acetate
CID 496054
(3S,5S)-5-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyoxolane-2-carbaldehyde
CID 154707625
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
CID 22801962
(2R,3S)-3-hydroxy-2-methyl-2-prop-2-enoxy-3-[(1R,2R)-1,2,3-trihydroxypropyl]hex-5-enoic acid
CID 22806449
methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
CID 54096678
(6S)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(2S)-1-[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol
CID 158298092
(3aR,6S,7R,7aR)-6-ethenyl-7-methoxy-2,2,6-trimethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylbut-3-en-2-ol
CID 158298093
(3aR,6S,7R,7aR)-7-methoxy-2,2,6-trimethyl-6-prop-2-enyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(1R,2S)-1-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methoxy-2-methylpent-4-en-2-ol
CID 160576062

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one (CID 11426500) is (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one.
What is the SMILES notation for (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one is C=CCO[C@]1(CC=C)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O.
What is the InChIKey of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one?
The InChIKey is KSNRUGGKJKVYLD-OXIQGZBJSA-N. The full InChI is InChI=1S/C15H22O6/c1-5-7-15(18-8-6-2)12(16)11(20-13(15)17)10-9-19-14(3,4)21-10/h5-6,10-12,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,15-/m0/s1.
What are the key properties of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one?
(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one has a molecular weight of 298.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxy-3-prop-2-enoxy-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11426500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).