(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C25H38O4 — CID 10408826

IUPAC(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCCCc1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C25H38O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h8,11-12,15-16,20,22H,4-7,9-10,13-14,17-19H2,1-3H3/t20?,22-,24+,25-/m0/s1
InChIKeyOWAXZSHAFBBOBX-UMDLYYTKSA-N
MW402.58 g/mol
LogP6.17
Rot. Bonds11

About (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 10408826) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID10408826
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCC(CCCCCCCCc1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C25H38O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h8,11-12,15-16,20,22H,4-7,9-10,13-14,17-19H2,1-3H3/t20?,22-,24+,25-/m0/s1
InChIKeyOWAXZSHAFBBOBX-UMDLYYTKSA-N
XLogP6.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 10408826) is (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is CC(CCCCCCCCc1ccccc1)C[C@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1.
What is the InChIKey of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is OWAXZSHAFBBOBX-UMDLYYTKSA-N. The full InChI is InChI=1S/C25H38O4/c1-20(13-9-6-4-5-7-10-14-21-15-11-8-12-16-21)18-24(2)19-25(3)22(28-29-24)17-23(26)27-25/h8,11-12,15-16,20,22H,4-7,9-10,13-14,17-19H2,1-3H3/t20?,22-,24+,25-/m0/s1.
What are the key properties of (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 402.58 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,7aS)-3,4a-dimethyl-3-(2-methyl-10-phenyldecyl)-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 10408826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).