(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene

C23H34O3S — CID 144667551

IUPAC(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene
SMILESCOc1cc(OC)cc(SCC2C3(C)CCCC(C)(C)C3CC3O[C@@]32C)c1
InChIInChI=1S/C23H34O3S/c1-21(2)8-7-9-22(3)18(21)13-20-23(4,26-20)19(22)14-27-17-11-15(24-5)10-16(12-17)25-6/h10-12,18-20H,7-9,13-14H2,1-6H3/t18?,19?,20?,22?,23-/m1/s1
InChIKeyBZKYDRNUYHBJGR-RYQMECOJSA-N
MW390.59 g/mol
LogP5.81
Rot. Bonds5

About (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene

(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene (PubChem CID 144667551) has the molecular formula C23H34O3S and a molecular weight of 390.59 g/mol. Its IUPAC name is (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene.

Molecular Properties

Compound Name(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene
PubChem CID144667551
Molecular FormulaC23H34O3S
Molecular Weight390.59 g/mol
Exact Mass390.22
IUPAC Name(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene
SMILESCOc1cc(OC)cc(SCC2C3(C)CCCC(C)(C)C3CC3O[C@@]32C)c1
InChIInChI=1S/C23H34O3S/c1-21(2)8-7-9-22(3)18(21)13-20-23(4,26-20)19(22)14-27-17-11-15(24-5)10-16(12-17)25-6/h10-12,18-20H,7-9,13-14H2,1-6H3/t18?,19?,20?,22?,23-/m1/s1
InChIKeyBZKYDRNUYHBJGR-RYQMECOJSA-N
XLogP5.81
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.59
LogP ≤ 55.81
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 (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene?
The IUPAC name of (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene (CID 144667551) is (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene.
What is the SMILES notation for (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene?
The canonical SMILES for (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene is COc1cc(OC)cc(SCC2C3(C)CCCC(C)(C)C3CC3O[C@@]32C)c1.
What is the InChIKey of (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene?
The InChIKey is BZKYDRNUYHBJGR-RYQMECOJSA-N. The full InChI is InChI=1S/C23H34O3S/c1-21(2)8-7-9-22(3)18(21)13-20-23(4,26-20)19(22)14-27-17-11-15(24-5)10-16(12-17)25-6/h10-12,18-20H,7-9,13-14H2,1-6H3/t18?,19?,20?,22?,23-/m1/s1.
What are the key properties of (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene?
(7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene has a molecular weight of 390.59 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-7-[(3,5-dimethoxyphenyl)sulfanylmethyl]-3,3,6a,7a-tetramethyl-2,2a,4,5,6,7-hexahydro-1aH-naphtho[2,3-b]oxirene is sourced from PubChem (CID 144667551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).