(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

C11H18O5 — CID 102038161

IUPAC(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
SMILESC=CCOC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O5/c1-4-5-13-10-8(12)9-7(6-14-10)15-11(2,3)16-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10?/m0/s1
InChIKeyJXDLVHVDAIHWIX-GFMAATOTSA-N
MW230.26 g/mol
LogP0.43
Rot. Bonds3

About (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

(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 (PubChem CID 102038161) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102038161
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name(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
SMILESC=CCOC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C11H18O5/c1-4-5-13-10-8(12)9-7(6-14-10)15-11(2,3)16-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10?/m0/s1
InChIKeyJXDLVHVDAIHWIX-GFMAATOTSA-N
XLogP0.43
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(3R,4S,5R)-2-prop-2-enoxyoxane-3,4,5-triol
CID 54319451
(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
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744
(4S)-4-ethenyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 89495539
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
2,2,2-trifluoro-N-(8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl)acetamide
CID 5076810
N-[(4aR,6R,7R,8R,8aS)-8-hydroxy-2,2-dimethyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-2,2,2-trichloroacetamide
CID 25258996
(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
2,4-bis(prop-2-enoxy)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 176657865
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
CID 11406363
CID 11406363

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOC1OC[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (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?
The InChIKey is JXDLVHVDAIHWIX-GFMAATOTSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-5-13-10-8(12)9-7(6-14-10)15-11(2,3)16-9/h4,7-10,12H,1,5-6H2,2-3H3/t7-,8+,9-,10?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 230.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102038161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).