(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]

C23H24F2O6S — CID 11408693

IUPAC(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]
SMILESCC1(C)OC[C@]2(O1)[C@H]1O[C@H]([C@H](S(=O)(=O)c3ccccc3)[C@H]1OCc1ccccc1)C2(F)F
InChIInChI=1S/C23H24F2O6S/c1-21(2)29-14-22(31-21)19-17(28-13-15-9-5-3-6-10-15)18(20(30-19)23(22,24)25)32(26,27)16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20-,22+/m1/s1
InChIKeyPHFCXHUJMQKBFG-JPVHLGFFSA-N
MW466.50 g/mol
LogP3.35
Rot. Bonds5

About (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]

(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] (PubChem CID 11408693) has the molecular formula C23H24F2O6S and a molecular weight of 466.50 g/mol. Its IUPAC name is (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]
PubChem CID11408693
Molecular FormulaC23H24F2O6S
Molecular Weight466.50 g/mol
Exact Mass466.13
IUPAC Name(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]
SMILESCC1(C)OC[C@]2(O1)[C@H]1O[C@H]([C@H](S(=O)(=O)c3ccccc3)[C@H]1OCc1ccccc1)C2(F)F
InChIInChI=1S/C23H24F2O6S/c1-21(2)29-14-22(31-21)19-17(28-13-15-9-5-3-6-10-15)18(20(30-19)23(22,24)25)32(26,27)16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20-,22+/m1/s1
InChIKeyPHFCXHUJMQKBFG-JPVHLGFFSA-N
XLogP3.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-(benzenesulfonyl)-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102061085
[(5S,7R,8R,9S)-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] methanesulfonate
CID 11070361
(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
CID 134933768
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
benzyl (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 67255511
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(3S)-4-phenylmethoxy-2-prop-2-enyl-5-[[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl]oxolan-3-ol
CID 146409174
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2S)-2-[(3aR,5S,6aS)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] benzoate
CID 89152077

Frequently Asked Questions

What is the IUPAC name of (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]?
The IUPAC name of (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] (CID 11408693) is (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane].
What is the SMILES notation for (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]?
The canonical SMILES for (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] is CC1(C)OC[C@]2(O1)[C@H]1O[C@H]([C@H](S(=O)(=O)c3ccccc3)[C@H]1OCc1ccccc1)C2(F)F.
What is the InChIKey of (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]?
The InChIKey is PHFCXHUJMQKBFG-JPVHLGFFSA-N. The full InChI is InChI=1S/C23H24F2O6S/c1-21(2)29-14-22(31-21)19-17(28-13-15-9-5-3-6-10-15)18(20(30-19)23(22,24)25)32(26,27)16-11-7-4-8-12-16/h3-12,17-20H,13-14H2,1-2H3/t17-,18-,19+,20-,22+/m1/s1.
What are the key properties of (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane]?
(1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] has a molecular weight of 466.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4S,4'S,5'R,6'S)-5'-(benzenesulfonyl)-3',3'-difluoro-2,2-dimethyl-6'-phenylmethoxyspiro[1,3-dioxolane-4,2'-7-oxabicyclo[2.2.1]heptane] is sourced from PubChem (CID 11408693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).