(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

C24H32O9S — CID 134903303

IUPAC(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1[C@@H](O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H32O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-22,25-26H,10H2,1-4H3/t12-,13-,14+,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyCXNHAOFYCWYICD-IGLNKYHUSA-N
MW496.58 g/mol
LogP1.64
Rot. Bonds4

About (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol

(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (PubChem CID 134903303) has the molecular formula C24H32O9S and a molecular weight of 496.58 g/mol. Its IUPAC name is (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.

Molecular Properties

Compound Name(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
PubChem CID134903303
Molecular FormulaC24H32O9S
Molecular Weight496.58 g/mol
Exact Mass496.18
IUPAC Name(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1[C@@H](O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C24H32O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-22,25-26H,10H2,1-4H3/t12-,13-,14+,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1
InChIKeyCXNHAOFYCWYICD-IGLNKYHUSA-N
XLogP1.64
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol with MolForge

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Related Compounds

(2R,4R,5S,6R)-4-[(2S,4R,5R)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135048532
(1R,3S,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-one
CID 135050442
(2R,4S,5S,6S)-4-[(2S,4R,5S)-5-ethyl-2,4-dimethyl-1,3-dioxolan-4-yl]-2,5-dimethyl-6-[(2S)-1-phenylsulfanylpropan-2-yl]-1,3-dioxane
CID 135050688
Actinium;[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-ethyl-4-methyloxolan-3-yl]-phenylsulfanylmethanol
CID 18716221
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-methyl-3-(phenylsulfanylmethyl)oxolan-2-ol
CID 18716224
(2S,4S,5S)-6-ethyl-2-[[(3S,4S,6R)-4-[(2R,5S,6S)-6-ethyl-3-hydroxy-4,5-dimethyloxan-2-yl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]methoxy]-4,5-dimethyloxan-3-ol
CID 121288482
1-(benzenesulfonyl)-1-[(3R)-oxolan-3-yl]-3-[(1S,2S,7S,12S,14R,16R)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-ol
CID 122546449
2-Butan-2-yl-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[3-[(3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl)methoxy]pentan-3-yl]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 123373946
4-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
CID 130354929
(2S)-4-[(2S,4R,6S)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
CID 130358983
4-[(2S,4R)-6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
CID 137502419
(2S)-4-[(2S,4R)-6-[[(2S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]butane-1,2-diol
CID 137502452

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The IUPAC name of (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol (CID 134903303) is (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol.
What is the SMILES notation for (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The canonical SMILES for (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C(O)[C@H]1[C@@H](O)[C@H]3CO[C@H](O3)[C@@H]1Sc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
The InChIKey is CXNHAOFYCWYICD-IGLNKYHUSA-N. The full InChI is InChI=1S/C24H32O9S/c1-23(2)30-17-16(29-21-19(18(17)31-23)32-24(3,4)33-21)15(26)13-14(25)12-10-27-22(28-12)20(13)34-11-8-6-5-7-9-11/h5-9,12-22,25-26H,10H2,1-4H3/t12-,13-,14+,15?,16-,17+,18+,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol?
(1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol has a molecular weight of 496.58 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R,5R)-3-[hydroxy-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-ol is sourced from PubChem (CID 134903303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).