(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one

C19H24O4S — CID 139114870

IUPAC(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one
SMILESC[C@@]12C[C@H]3CCCC(=O)[C@]3(CS(=O)(=O)c3ccccc3)C[C@]1(C)O2
InChIInChI=1S/C19H24O4S/c1-17-11-14-7-6-10-16(20)19(14,12-18(17,2)23-17)13-24(21,22)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3/t14-,17-,18+,19+/m1/s1
InChIKeyDHIQOVXDSNCBKC-OAOYMFHYSA-N
MW348.46 g/mol
LogP3.16
Rot. Bonds3

About (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one

(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one (PubChem CID 139114870) has the molecular formula C19H24O4S and a molecular weight of 348.46 g/mol. Its IUPAC name is (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one.

Molecular Properties

Compound Name(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one
PubChem CID139114870
Molecular FormulaC19H24O4S
Molecular Weight348.46 g/mol
Exact Mass348.14
IUPAC Name(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one
SMILESC[C@@]12C[C@H]3CCCC(=O)[C@]3(CS(=O)(=O)c3ccccc3)C[C@]1(C)O2
InChIInChI=1S/C19H24O4S/c1-17-11-14-7-6-10-16(20)19(14,12-18(17,2)23-17)13-24(21,22)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3/t14-,17-,18+,19+/m1/s1
InChIKeyDHIQOVXDSNCBKC-OAOYMFHYSA-N
XLogP3.16
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one?
The IUPAC name of (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one (CID 139114870) is (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one.
What is the SMILES notation for (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one?
The canonical SMILES for (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one is C[C@@]12C[C@H]3CCCC(=O)[C@]3(CS(=O)(=O)c3ccccc3)C[C@]1(C)O2.
What is the InChIKey of (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one?
The InChIKey is DHIQOVXDSNCBKC-OAOYMFHYSA-N. The full InChI is InChI=1S/C19H24O4S/c1-17-11-14-7-6-10-16(20)19(14,12-18(17,2)23-17)13-24(21,22)15-8-4-3-5-9-15/h3-5,8-9,14H,6-7,10-13H2,1-2H3/t14-,17-,18+,19+/m1/s1.
What are the key properties of (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one?
(1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one has a molecular weight of 348.46 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,2aS,6aR,7aR)-2a-(benzenesulfonylmethyl)-1a,7a-dimethyl-2,4,5,6,6a,7-hexahydronaphtho[6,7-b]oxiren-3-one is sourced from PubChem (CID 139114870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).