(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one

C15H18O4S — CID 102417672

IUPAC(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
SMILESCC1(C)O[C@@H]2CO[C@H](Sc3ccccc3)CC(=O)[C@@H]2O1
InChIInChI=1S/C15H18O4S/c1-15(2)18-12-9-17-13(8-11(16)14(12)19-15)20-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyPRGYBQIBLMXBJO-MCIONIFRSA-N
MW294.37 g/mol
LogP2.61
Rot. Bonds2

About (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one

(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one (PubChem CID 102417672) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one.

Molecular Properties

Compound Name(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
PubChem CID102417672
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one
SMILESCC1(C)O[C@@H]2CO[C@H](Sc3ccccc3)CC(=O)[C@@H]2O1
InChIInChI=1S/C15H18O4S/c1-15(2)18-12-9-17-13(8-11(16)14(12)19-15)20-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1
InChIKeyPRGYBQIBLMXBJO-MCIONIFRSA-N
XLogP2.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The IUPAC name of (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one (CID 102417672) is (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one.
What is the SMILES notation for (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The canonical SMILES for (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one is CC1(C)O[C@@H]2CO[C@H](Sc3ccccc3)CC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
The InChIKey is PRGYBQIBLMXBJO-MCIONIFRSA-N. The full InChI is InChI=1S/C15H18O4S/c1-15(2)18-12-9-17-13(8-11(16)14(12)19-15)20-10-6-4-3-5-7-10/h3-7,12-14H,8-9H2,1-2H3/t12-,13-,14+/m1/s1.
What are the key properties of (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one?
(3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one has a molecular weight of 294.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,8aR)-2,2-dimethyl-6-phenylsulfanyl-4,6,7,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]oxepin-8-one is sourced from PubChem (CID 102417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).