(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

C19H26O4S — CID 11152304

IUPAC(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1C(CC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-18(2)16-9-10-19(3,23-16)17(18)15(11-13-12-22-13)24(20,21)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t13?,15?,16-,17-,19+/m0/s1
InChIKeyXTPRYBIENXMWLT-WPVWRXFQSA-N
MW350.48 g/mol
LogP3.21
Rot. Bonds5

About (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane

(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (PubChem CID 11152304) has the molecular formula C19H26O4S and a molecular weight of 350.48 g/mol. Its IUPAC name is (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
PubChem CID11152304
Molecular FormulaC19H26O4S
Molecular Weight350.48 g/mol
Exact Mass350.16
IUPAC Name(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane
SMILESCC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1C(CC1CO1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H26O4S/c1-18(2)16-9-10-19(3,23-16)17(18)15(11-13-12-22-13)24(20,21)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t13?,15?,16-,17-,19+/m0/s1
InChIKeyXTPRYBIENXMWLT-WPVWRXFQSA-N
XLogP3.21
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.21
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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Related Compounds

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CID 10979307
CID 10979307
CID 11221337
CID 11221337
CID 21604583
CID 21604583
CID 23239761
CID 23239761
CID 24740866
CID 24740866
CID 24741690
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CID 51023145
CID 51023145
CID 102501180
CID 102501180

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane (CID 11152304) is (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is CC1(C)[C@@H]2CC[C@@](C)(O2)[C@H]1C(CC1CO1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is XTPRYBIENXMWLT-WPVWRXFQSA-N. The full InChI is InChI=1S/C19H26O4S/c1-18(2)16-9-10-19(3,23-16)17(18)15(11-13-12-22-13)24(20,21)14-7-5-4-6-8-14/h4-8,13,15-17H,9-12H2,1-3H3/t13?,15?,16-,17-,19+/m0/s1.
What are the key properties of (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane?
(1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 350.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-[1-(benzenesulfonyl)-2-(oxiran-2-yl)ethyl]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11152304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).