(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

C20H24O6 — CID 11494234

IUPAC(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCOc1ccc(COCC#CC[C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)cc1
InChIInChI=1S/C20H24O6/c1-20(2)25-17-13-24-16(18(21)19(17)26-20)6-4-5-11-23-12-14-7-9-15(22-3)10-8-14/h7-10,16-17,19H,6,11-13H2,1-3H3/t16-,17-,19-/m1/s1
InChIKeyCFNRQGCHKPWQOB-ZHALLVOQSA-N
MW360.41 g/mol
LogP2.09
Rot. Bonds5

About (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one

(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (PubChem CID 11494234) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.

Molecular Properties

Compound Name(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
PubChem CID11494234
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
SMILESCOc1ccc(COCC#CC[C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)cc1
InChIInChI=1S/C20H24O6/c1-20(2)25-17-13-24-16(18(21)19(17)26-20)6-4-5-11-23-12-14-7-9-15(22-3)10-8-14/h7-10,16-17,19H,6,11-13H2,1-3H3/t16-,17-,19-/m1/s1
InChIKeyCFNRQGCHKPWQOB-ZHALLVOQSA-N
XLogP2.09
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The IUPAC name of (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one (CID 11494234) is (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one.
What is the SMILES notation for (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The canonical SMILES for (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is COc1ccc(COCC#CC[C@H]2OC[C@H]3OC(C)(C)O[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
The InChIKey is CFNRQGCHKPWQOB-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H24O6/c1-20(2)25-17-13-24-16(18(21)19(17)26-20)6-4-5-11-23-12-14-7-9-15(22-3)10-8-14/h7-10,16-17,19H,6,11-13H2,1-3H3/t16-,17-,19-/m1/s1.
What are the key properties of (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one?
(3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one has a molecular weight of 360.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-6-[4-[(4-methoxyphenyl)methoxy]but-2-ynyl]-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one is sourced from PubChem (CID 11494234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).