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

C16H20O4 — CID 14307985

IUPAC(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=C1[C@@H](OCc2ccccc2)OC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H20O4/c1-11-14-13(19-16(2,3)20-14)10-18-15(11)17-9-12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyRDWMRYQOIRFOLV-ZNMIVQPWSA-N
MW276.33 g/mol
LogP2.64
Rot. Bonds3

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

(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 14307985) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID14307985
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESC=C1[C@@H](OCc2ccccc2)OC[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C16H20O4/c1-11-14-13(19-16(2,3)20-14)10-18-15(11)17-9-12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15-/m0/s1
InChIKeyRDWMRYQOIRFOLV-ZNMIVQPWSA-N
XLogP2.64
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 74362
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Benzyl b-primeveroside
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Hydrangeifolin I
CID 10549806
Benzyl beta-d-glucopyranoside
CID 188977
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
1,3-Dioxane, 2,4,6-trimethyl-4-phenyl-
CID 107381
2-Phenyl-1,3-dioxolane
CID 70293

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 14307985) is (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran is C=C1[C@@H](OCc2ccccc2)OC[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is RDWMRYQOIRFOLV-ZNMIVQPWSA-N. The full InChI is InChI=1S/C16H20O4/c1-11-14-13(19-16(2,3)20-14)10-18-15(11)17-9-12-7-5-4-6-8-12/h4-8,13-15H,1,9-10H2,2-3H3/t13-,14+,15-/m0/s1.
What are the key properties of (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 276.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aR)-2,2-dimethyl-7-methylidene-6-phenylmethoxy-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 14307985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).