(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine

C11H20OS — CID 135038761

IUPAC(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
SMILESCC1CCC2[C@@H](C1)OCSC2(C)C
InChIInChI=1S/C11H20OS/c1-8-4-5-9-10(6-8)12-7-13-11(9,2)3/h8-10H,4-7H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyPNVITKURGNERLY-UDNWOFFPSA-N
MW200.35 g/mol
LogP3.29
Rot. Bonds

About (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine

(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine (PubChem CID 135038761) has the molecular formula C11H20OS and a molecular weight of 200.35 g/mol. Its IUPAC name is (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine.

Molecular Properties

Compound Name(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
PubChem CID135038761
Molecular FormulaC11H20OS
Molecular Weight200.35 g/mol
Exact Mass200.12
IUPAC Name(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine
SMILESCC1CCC2[C@@H](C1)OCSC2(C)C
InChIInChI=1S/C11H20OS/c1-8-4-5-9-10(6-8)12-7-13-11(9,2)3/h8-10H,4-7H2,1-3H3/t8?,9?,10-/m1/s1
InChIKeyPNVITKURGNERLY-UDNWOFFPSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.35
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The IUPAC name of (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine (CID 135038761) is (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine.
What is the SMILES notation for (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The canonical SMILES for (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine is CC1CCC2[C@@H](C1)OCSC2(C)C.
What is the InChIKey of (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
The InChIKey is PNVITKURGNERLY-UDNWOFFPSA-N. The full InChI is InChI=1S/C11H20OS/c1-8-4-5-9-10(6-8)12-7-13-11(9,2)3/h8-10H,4-7H2,1-3H3/t8?,9?,10-/m1/s1.
What are the key properties of (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine?
(8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine has a molecular weight of 200.35 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3]oxathiine is sourced from PubChem (CID 135038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).