(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide

C10H18O2S — CID 70361414

IUPAC(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OS(=O)C2(C)C
InChIInChI=1S/C10H18O2S/c1-7-4-5-8-9(6-7)12-13(11)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13?/m1/s1
InChIKeyPXLNIHJTTWRKDE-LDFRESITSA-N
MW202.32 g/mol
LogP2.26
Rot. Bonds

About (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide

(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide (PubChem CID 70361414) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide.

Molecular Properties

Compound Name(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide
PubChem CID70361414
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Name(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)OS(=O)C2(C)C
InChIInChI=1S/C10H18O2S/c1-7-4-5-8-9(6-7)12-13(11)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13?/m1/s1
InChIKeyPXLNIHJTTWRKDE-LDFRESITSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide?
The IUPAC name of (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide (CID 70361414) is (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide.
What is the SMILES notation for (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide?
The canonical SMILES for (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide is C[C@@H]1CC[C@@H]2[C@@H](C1)OS(=O)C2(C)C.
What is the InChIKey of (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide?
The InChIKey is PXLNIHJTTWRKDE-LDFRESITSA-N. The full InChI is InChI=1S/C10H18O2S/c1-7-4-5-8-9(6-7)12-13(11)10(8,2)3/h7-9H,4-6H2,1-3H3/t7-,8-,9-,13?/m1/s1.
What are the key properties of (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide?
(3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide has a molecular weight of 202.32 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,7aR)-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydrobenzo[d]oxathiole 2-oxide is sourced from PubChem (CID 70361414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).