[(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

C27H42O8 — CID 163090510

IUPAC[(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
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3/t18-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyOLZQPRLALKGOBH-JFTXAMKCSA-N
MW494.63 g/mol
LogP4.79
Rot. Bonds9

About [(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

[(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 (PubChem CID 163090510) has the molecular formula C27H42O8 and a molecular weight of 494.63 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]hept-5-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]hept-5-en-2-yl]oxyoxan-3-yl] acetate
PubChem CID163090510
Molecular FormulaC27H42O8
Molecular Weight494.63 g/mol
Exact Mass494.29
IUPAC Name[(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
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O
InChIInChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3/t18-,22-,23+,24+,25-,26+,27+/m1/s1
InChIKeyOLZQPRLALKGOBH-JFTXAMKCSA-N
XLogP4.79
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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]hept-5-en-2-yl]oxyoxan-3-yl] acetate with MolForge

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Related Compounds

(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-4-yl] 3-methylbut-2-enoate
CID 57380393
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (2S)-2-methylbutanoate
CID 122180071
[(2R,3R,4S,5R,6S)-5-acetyloxy-4-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-3-yl] (2S)-2-methylbutanoate
CID 122180072
[(2R,3S,4R,5R,6S)-3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 9984680
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-hydroxy-6-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
CID 16099574
[(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
[3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 5469854
beta-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl, tetraacetate
CID 3069346
[(2R,3S,4S,5R,6S)-4-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl acetate
CID 10392404
[(2R,3R,4R,5R,6S)-3-acetyloxy-6-[(E)-6-[(1S,3E,7E)-4,8-dimethylcyclodeca-3,7-dien-1-yl]-2-methylhept-5-en-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 10482316
[(3R,4S,5R,6S)-6-[2-[(2R,4aR,8S)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]propan-2-yloxy]-4,5-diacetyloxyoxan-3-yl] acetate
CID 162816910

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]hept-5-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]hept-5-en-2-yl]oxyoxan-3-yl] acetate (CID 163090510) is [(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.
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]hept-5-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]hept-5-en-2-yl]oxyoxan-3-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](C)O[C@@H](O[C@@](C)(CCC=C(C)C)[C@@H]2CC=C(C)CC2)[C@@H]1OC(C)=O.
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]hept-5-en-2-yl]oxyoxan-3-yl] acetate?
The InChIKey is OLZQPRLALKGOBH-JFTXAMKCSA-N. The full InChI is InChI=1S/C27H42O8/c1-16(2)10-9-15-27(8,22-13-11-17(3)12-14-22)35-26-25(34-21(7)30)24(33-20(6)29)23(18(4)31-26)32-19(5)28/h10-11,18,22-26H,9,12-15H2,1-8H3/t18-,22-,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]hept-5-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]hept-5-en-2-yl]oxyoxan-3-yl] acetate has a molecular weight of 494.63 g/mol, XLogP of 4.79, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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]hept-5-en-2-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 163090510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).