(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

C23H28O4S — CID 10046558

IUPAC(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILESC[C@H]1[C@@H]2CC[C@](C)(OCc3ccccc3)[C@@H](O2)[C@@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-17-20-14-15-22(2,26-16-18-10-6-4-7-11-18)21(27-20)23(17,3)28(24,25)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+,22-,23-/m0/s1
InChIKeyDBCVCFUNFNAHSP-CZIXKKEKSA-N
MW400.54 g/mol
LogP4.39
Rot. Bonds5

About (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane

(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (PubChem CID 10046558) has the molecular formula C23H28O4S and a molecular weight of 400.54 g/mol. Its IUPAC name is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
PubChem CID10046558
Molecular FormulaC23H28O4S
Molecular Weight400.54 g/mol
Exact Mass400.17
IUPAC Name(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane
SMILESC[C@H]1[C@@H]2CC[C@](C)(OCc3ccccc3)[C@@H](O2)[C@@]1(C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H28O4S/c1-17-20-14-15-22(2,26-16-18-10-6-4-7-11-18)21(27-20)23(17,3)28(24,25)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+,22-,23-/m0/s1
InChIKeyDBCVCFUNFNAHSP-CZIXKKEKSA-N
XLogP4.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
CID 44319187
(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-8-phenylmethoxy-2,3-dioxabicyclo[3.3.1]nonane
CID 44319191
5-Hydroxymethyl-2,3-bis-(4-methanesulfonylphenyl)tetrahydrofuran-3-ol
CID 44424016
(1R)-3-(benzenesulfonyl)-1-[(2R,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-1-ol
CID 44264640
[(2S,4R,6R)-17-fluoro-13-methoxy-3-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaen-4-yl]methyl 4-methylbenzenesulfonate
CID 58948718
4-Ethyl-2-[methoxy(phenyl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyloxane
CID 118456550
[(2S,4S,5R)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11278576
[(2S,4R,5S)-4-(benzenesulfonyl)-5-phenyloxolan-2-yl]methanol
CID 11381571
(2R,6R)-4,4-bis(benzenesulfonyl)-2-ethenyl-6-[(2S)-2-methyloxolan-2-yl]oxane
CID 101488448
(2R,3R,4S,5R)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 134844361
(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-2-(phenylmethoxymethyl)-5-prop-2-enyloxolane
CID 134844365
(6S)-2-(benzenesulfonyl)-6-(phenylmethoxymethyl)oxane
CID 134878859

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane (CID 10046558) is (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is C[C@H]1[C@@H]2CC[C@](C)(OCc3ccccc3)[C@@H](O2)[C@@]1(C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
The InChIKey is DBCVCFUNFNAHSP-CZIXKKEKSA-N. The full InChI is InChI=1S/C23H28O4S/c1-17-20-14-15-22(2,26-16-18-10-6-4-7-11-18)21(27-20)23(17,3)28(24,25)19-12-8-5-9-13-19/h4-13,17,20-21H,14-16H2,1-3H3/t17-,20-,21+,22-,23-/m0/s1.
What are the key properties of (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane?
(1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane has a molecular weight of 400.54 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6S,7S)-7-(benzenesulfonyl)-2,6,7-trimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 10046558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).