(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C23H42O4 — CID 57379436

IUPAC(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h20H,4-19H2,1-3H3/t20-,22-,23-/m0/s1
InChIKeyDMBDTNGFFBGPRP-PMVMPFDFSA-N
MW382.59 g/mol
LogP6.65
Rot. Bonds14

About (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 57379436) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID57379436
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Name(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESCCCCCCCCCCCCCCC[C@@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1
InChIInChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h20H,4-19H2,1-3H3/t20-,22-,23-/m0/s1
InChIKeyDMBDTNGFFBGPRP-PMVMPFDFSA-N
XLogP6.65
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.65
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 (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 57379436) is (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is CCCCCCCCCCCCCCC[C@@]1(C)C[C@]2(C)OC(=O)C[C@@H]2OO1.
What is the InChIKey of (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is DMBDTNGFFBGPRP-PMVMPFDFSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(2)19-23(3)20(26-27-22)18-21(24)25-23/h20H,4-19H2,1-3H3/t20-,22-,23-/m0/s1.
What are the key properties of (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 382.59 g/mol, XLogP of 6.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,7aS)-3,4a-dimethyl-3-pentadecyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 57379436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).