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

C12H18O6 — CID 11253909

IUPAC(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C12H18O6/c1-4-5-12(15)9(13)8(17-10(12)14)7-6-16-11(2,3)18-7/h4,7-9,13,15H,1,5-6H2,2-3H3/t7-,8+,9-,12-/m0/s1
InChIKeyDJNPYMFEVQZWCL-NHRVJRKFSA-N
MW258.27 g/mol
LogP-0.27
Rot. Bonds3

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

(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one (PubChem CID 11253909) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one
PubChem CID11253909
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one
SMILESC=CC[C@@]1(O)C(=O)O[C@H]([C@@H]2COC(C)(C)O2)[C@@H]1O
InChIInChI=1S/C12H18O6/c1-4-5-12(15)9(13)8(17-10(12)14)7-6-16-11(2,3)18-7/h4,7-9,13,15H,1,5-6H2,2-3H3/t7-,8+,9-,12-/m0/s1
InChIKeyDJNPYMFEVQZWCL-NHRVJRKFSA-N
XLogP-0.27
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
[(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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-2-prop-2-enylhexanoic acid
CID 91347446
(3R,3aS,7aR)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-3a,7a-dihydroxy-4,7-dihydro-3H-2-benzofuran-1-one
CID 101161075
[(2R)-hex-5-en-2-yl] 3-[(4S,5S)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]-3-hydroxypropanoate
CID 101504519
(3S,4S,5R)-3,4-dihydroxy-4-methyl-5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 139072054
3,5-Di-C-methyl-5,6-O-isopropylidene-L-mannono-1,4-lactone
CID 139072055
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoic acid
CID 22801962
methyl (2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-prop-2-enoxy-2-prop-2-enylhexanoate
CID 54096678
(3S)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-3-[(E)-3-hydroxyprop-2-enyl]oxolane-2,4-dione
CID 57661414

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one?
The IUPAC name of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one (CID 11253909) is (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-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]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one?
The canonical SMILES for (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one is C=CC[C@@]1(O)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]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one?
The InChIKey is DJNPYMFEVQZWCL-NHRVJRKFSA-N. The full InChI is InChI=1S/C12H18O6/c1-4-5-12(15)9(13)8(17-10(12)14)7-6-16-11(2,3)18-7/h4,7-9,13,15H,1,5-6H2,2-3H3/t7-,8+,9-,12-/m0/s1.
What are the key properties of (3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one?
(3S,4S,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one has a molecular weight of 258.27 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 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]-3,4-dihydroxy-3-prop-2-enyloxolan-2-one is sourced from PubChem (CID 11253909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).