(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

C16H28O7 — CID 101428284

IUPAC(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC=CCO[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C16H28O7/c1-7-8-19-14-11(17)13-12(22-16(4,5)23-13)10(21-14)9-20-15(2,3)18-6/h7,10-14,17H,1,8-9H2,2-6H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyAJJSZMXQKRMBRF-RKQHYHRCSA-N
MW332.39 g/mol
LogP1.19
Rot. Bonds7

About (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 101428284) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID101428284
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESC=CCO[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C16H28O7/c1-7-8-19-14-11(17)13-12(22-16(4,5)23-13)10(21-14)9-20-15(2,3)18-6/h7,10-14,17H,1,8-9H2,2-6H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyAJJSZMXQKRMBRF-RKQHYHRCSA-N
XLogP1.19
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(3aR,6R,6aR)-2,2-dimethyl-4-prop-2-enoxy-6-(prop-2-enoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 11832466
(3aR,7S,7aR)-2,2,6-trimethyl-4-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 170400106
(3aS,7R,7aR)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102038161
[(3aS,4R,6R,7R,7aR)-7-hydroxy-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl 2-methylpropanoate
CID 54372816
(3aR,8R)-7-(hydroxymethyl)-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepine-4,8-diol
CID 71171830
N-[(3aR,4R,6S,7R,7aR)-4-(hydroxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-2,2,2-trifluoroacetamide
CID 167221601
(3aS,4R,6S,7R,7aS)-6-[(R)-[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-(2-methoxypropan-2-yloxy)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 10941332
(4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl)methyl prop-2-enoate
CID 58942936
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
[(3aS,4R,6R,7R,7aS)-6-[[(3aS,4R,6R,7R,7aS)-2,2-dimethyl-7-phenylmethoxy-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] acetate
CID 101221889
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
[(3S,5R,6S)-4-[[(4S,7S,7aS)-2,2,6,7-tetramethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
CID 89014502

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 101428284) is (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is C=CCO[C@@H]1O[C@H](COC(C)(C)OC)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is AJJSZMXQKRMBRF-RKQHYHRCSA-N. The full InChI is InChI=1S/C16H28O7/c1-7-8-19-14-11(17)13-12(22-16(4,5)23-13)10(21-14)9-20-15(2,3)18-6/h7,10-14,17H,1,8-9H2,2-6H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 332.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6R,7R,7aR)-4-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6-prop-2-enoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 101428284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).