(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

C11H18O7 — CID 11277001

IUPAC(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESC=CCO[C@@]1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1
InChIInChI=1S/C11H18O7/c1-3-4-15-11(2)17-9-8(14)7(13)6(5-12)16-10(9)18-11/h3,6-10,12-14H,1,4-5H2,2H3/t6-,7-,8+,9+,10+,11-/m1/s1
InChIKeyQHRIGABFKQPDRH-MJBIWFRBSA-N
MW262.26 g/mol
LogP-1.28
Rot. Bonds4

About (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol

(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (PubChem CID 11277001) has the molecular formula C11H18O7 and a molecular weight of 262.26 g/mol. Its IUPAC name is (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.

Molecular Properties

Compound Name(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
PubChem CID11277001
Molecular FormulaC11H18O7
Molecular Weight262.26 g/mol
Exact Mass262.11
IUPAC Name(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol
SMILESC=CCO[C@@]1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1
InChIInChI=1S/C11H18O7/c1-3-4-15-11(2)17-9-8(14)7(13)6(5-12)16-10(9)18-11/h3,6-10,12-14H,1,4-5H2,2H3/t6-,7-,8+,9+,10+,11-/m1/s1
InChIKeyQHRIGABFKQPDRH-MJBIWFRBSA-N
XLogP-1.28
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5S,6R)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 59796059
(3aS,5S,6aR)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 89108856
[(3aR,5R,6R,7S,7aR)-6,7-diacetyloxy-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102031520
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol;prop-1-ene
CID 174927112
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 66647373
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67036661
(5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 69247162
(3aR,5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
CID 69188792

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The IUPAC name of (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol (CID 11277001) is (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol.
What is the SMILES notation for (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The canonical SMILES for (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is C=CCO[C@@]1(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O1.
What is the InChIKey of (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
The InChIKey is QHRIGABFKQPDRH-MJBIWFRBSA-N. The full InChI is InChI=1S/C11H18O7/c1-3-4-15-11(2)17-9-8(14)7(13)6(5-12)16-10(9)18-11/h3,6-10,12-14H,1,4-5H2,2H3/t6-,7-,8+,9+,10+,11-/m1/s1.
What are the key properties of (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol?
(2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol has a molecular weight of 262.26 g/mol, XLogP of -1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,5R,6S,7S,7aS)-5-(hydroxymethyl)-2-methyl-2-prop-2-enoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6,7-diol is sourced from PubChem (CID 11277001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).