(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

C17H22O5 — CID 102245627

IUPAC(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESC=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H22O5/c1-11-13-14(22-17(2,3)21-13)15(16(18-4)20-11)19-10-12-8-6-5-7-9-12/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15+,16-/m0/s1
InChIKeyOIMKGBGOCZOCIA-JONQDZQNSA-N
MW306.36 g/mol
LogP2.61
Rot. Bonds4

About (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (PubChem CID 102245627) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
PubChem CID102245627
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESC=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H22O5/c1-11-13-14(22-17(2,3)21-13)15(16(18-4)20-11)19-10-12-8-6-5-7-9-12/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15+,16-/m0/s1
InChIKeyOIMKGBGOCZOCIA-JONQDZQNSA-N
XLogP2.61
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (CID 102245627) is (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is C=C1O[C@H](OC)[C@H](OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is OIMKGBGOCZOCIA-JONQDZQNSA-N. The full InChI is InChI=1S/C17H22O5/c1-11-13-14(22-17(2,3)21-13)15(16(18-4)20-11)19-10-12-8-6-5-7-9-12/h5-9,13-16H,1,10H2,2-4H3/t13-,14-,15+,16-/m0/s1.
What are the key properties of (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
(3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 306.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-methylidene-7-phenylmethoxy-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 102245627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).