(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one

C18H22O5 — CID 10860105

IUPAC(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one
SMILESC=CC[C@]1(C)C(=O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C18H22O5/c1-4-10-18(2)14(19)17(20-3)22-13-11-21-16(23-15(13)18)12-8-6-5-7-9-12/h4-9,13,15-17H,1,10-11H2,2-3H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyJHOCHAVXTPPOSC-FXXCCUJSSA-N
MW318.37 g/mol
LogP2.62
Rot. Bonds4

About (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one

(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one (PubChem CID 10860105) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one.

Molecular Properties

Compound Name(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one
PubChem CID10860105
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one
SMILESC=CC[C@]1(C)C(=O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21
InChIInChI=1S/C18H22O5/c1-4-10-18(2)14(19)17(20-3)22-13-11-21-16(23-15(13)18)12-8-6-5-7-9-12/h4-9,13,15-17H,1,10-11H2,2-3H3/t13-,15-,16-,17+,18-/m1/s1
InChIKeyJHOCHAVXTPPOSC-FXXCCUJSSA-N
XLogP2.62
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one?
The IUPAC name of (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one (CID 10860105) is (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one.
What is the SMILES notation for (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one?
The canonical SMILES for (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one is C=CC[C@]1(C)C(=O)[C@@H](OC)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21.
What is the InChIKey of (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one?
The InChIKey is JHOCHAVXTPPOSC-FXXCCUJSSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-10-18(2)14(19)17(20-3)22-13-11-21-16(23-15(13)18)12-8-6-5-7-9-12/h4-9,13,15-17H,1,10-11H2,2-3H3/t13-,15-,16-,17+,18-/m1/s1.
What are the key properties of (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one?
(2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one has a molecular weight of 318.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6S,8S,8aS)-6-methoxy-8-methyl-2-phenyl-8-prop-2-enyl-4a,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-one is sourced from PubChem (CID 10860105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).