cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one

C24H40O12 — CID 10839700

IUPACcis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3/b6-5+/t11-,12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1
InChIKeyIXQBRUSHWUDFSM-RJGCIVIHSA-N
MW520.57 g/mol
LogP-2.03
Rot. Bonds7

About cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one

cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (PubChem CID 10839700) has the molecular formula C24H40O12 and a molecular weight of 520.57 g/mol. Its IUPAC name is cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
PubChem CID10839700
Molecular FormulaC24H40O12
Molecular Weight520.57 g/mol
Exact Mass520.25
IUPAC Namecis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one
SMILESC[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3/b6-5+/t11-,12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1
InChIKeyIXQBRUSHWUDFSM-RJGCIVIHSA-N
XLogP-2.03
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 5-2.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one with MolForge

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Related Compounds

Dihydroroseoside
CID 16196969
Corchoionoside C
CID 10317980
Dihydrovomifoliol-O-Beta-D-Glucopyranoside
CID 14135399
(3S,5R,6S,7E,9x)-7-Megastigmene-3,6,9-triol 9-glucoside
CID 16745401
3,5,5-trimethyl-4-[(E)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one
CID 13877687
Spionoside B
CID 46881259
6S,9R-Roseoside
CID 9930064
alangionoside A
CID 21630900
(4S)-4-hydroxy-3,5,5-trimethyl-4-((1E)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)but-1-en-1-yl)cyclohex-2-en-1-one
CID 23757167
Lauroside B
CID 11223421
(6R,9S)-Roseoside
CID 11165077
((R)-3-(1-Hydroxy-2,2,6beta-trimethyl-4-oxocyclohexane-1alpha-yl)-1-methyl-2-propenyl)beta-D-glucopyranoside
CID 11269249

Frequently Asked Questions

What is the IUPAC name of cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The IUPAC name of cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one (CID 10839700) is cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one.
What is the SMILES notation for cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The canonical SMILES for cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one is C[C@H](/C=C/[C@@]1(O)[C@H](C)CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
The InChIKey is IXQBRUSHWUDFSM-RJGCIVIHSA-N. The full InChI is InChI=1S/C24H40O12/c1-11-7-13(25)8-23(3,4)24(11,32)6-5-12(2)35-22-20(31)18(29)17(28)15(36-22)10-34-21-19(30)16(27)14(26)9-33-21/h5-6,11-12,14-22,26-32H,7-10H2,1-4H3/b6-5+/t11-,12-,14-,15-,16+,17-,18+,19-,20-,21+,22-,24-/m1/s1.
What are the key properties of cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one?
cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one has a molecular weight of 520.57 g/mol, XLogP of -2.03, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4S,5R)-4-hydroxy-3,3,5-trimethyl-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybut-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 10839700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).