[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate

C27H40O9 — CID 162917715

IUPAC[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate
SMILESC=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C27H40O9/c1-15(2)22(31)13-14-27(8,21-11-9-16(3)10-12-21)36-26-25(35-20(7)30)24(34-19(6)29)23(17(4)32-26)33-18(5)28/h9,17,21,23-26H,1,10-14H2,2-8H3/t17-,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyVZFHXCOIBHQWQJ-QRODIJQXSA-N
MW508.61 g/mol
LogP3.97
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate (PubChem CID 162917715) has the molecular formula C27H40O9 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate
PubChem CID162917715
Molecular FormulaC27H40O9
Molecular Weight508.61 g/mol
Exact Mass508.27
IUPAC Name[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate
SMILESC=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C27H40O9/c1-15(2)22(31)13-14-27(8,21-11-9-16(3)10-12-21)36-26-25(35-20(7)30)24(34-19(6)29)23(17(4)32-26)33-18(5)28/h9,17,21,23-26H,1,10-14H2,2-8H3/t17-,21-,23+,24+,25-,26+,27+/m1/s1
InChIKeyVZFHXCOIBHQWQJ-QRODIJQXSA-N
XLogP3.97
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxopentan-2-yl]oxyoxan-3-yl] acetate
CID 163030683
[(2R)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 163037013
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] acetate
CID 163090510
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoate
CID 101740647
5,5-dimethyl-4-[(E)-3-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoct-3-enyl]oxolan-2-one
CID 154812495
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 162910957
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl (4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 163189447
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (4S)-4-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 15226312
Matenoside B
CID 163183906
1-O-(5,9,13-trimethyltetradec-4-enyl)-D-glucopyranoside tetraacetate
CID 70872812
[(2S)-3-[3-acetyloxy-6-(acetyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130464618
[2-[[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-methyloxan-2-yl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 130464628

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate (CID 162917715) is [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate is C=C(C)C(=O)CC[C@](C)(O[C@@H]1O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H]1CC=C(C)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is VZFHXCOIBHQWQJ-QRODIJQXSA-N. The full InChI is InChI=1S/C27H40O9/c1-15(2)22(31)13-14-27(8,21-11-9-16(3)10-12-21)36-26-25(35-20(7)30)24(34-19(6)29)23(17(4)32-26)33-18(5)28/h9,17,21,23-26H,1,10-14H2,2-8H3/t17-,21-,23+,24+,25-,26+,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate?
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 508.61 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-4,5-diacetyloxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]-5-oxohept-6-en-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 162917715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).