[(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

C30H48O8 — CID 10482316

IUPAC[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC/C=C(\C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10+,20-14+,21-12+/t24-,25+,26+,27+,28-,29-/m0/s1
InChIKeySIBSUOICZHROMU-WKANXDSWSA-N
MW536.71 g/mol
LogP4.92
Rot. Bonds9

About [(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

[(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 (PubChem CID 10482316) has the molecular formula C30H48O8 and a molecular weight of 536.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10482316
Molecular FormulaC30H48O8
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name[(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
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC/C=C(\C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@H]1OC(C)=O
InChIInChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10+,20-14+,21-12+/t24-,25+,26+,27+,28-,29-/m0/s1
InChIKeySIBSUOICZHROMU-WKANXDSWSA-N
XLogP4.92
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.71
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

Citronellyl beta-sophoroside
CID 131751330
(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
Terpineol-O-glucopyranoside
CID 170151
L-Citronellol glucoside
CID 14239337
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
NCGC00381101-01_C22H40O11_(3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 56776227
Urceolide
CID 71694462
(2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90671008
Venuloside A
CID 122180069
[(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
Lemnabourside B
CID 44584037
Lemnabourside C
CID 44584038

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@H]1O[C@@H](OC(C)(C)CC/C=C(\C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is SIBSUOICZHROMU-WKANXDSWSA-N. The full InChI is InChI=1S/C30H48O8/c1-19-10-8-11-20(2)14-16-24(15-13-19)21(3)12-9-17-30(6,7)38-29-27(34)26(33)28(36-23(5)32)25(37-29)18-35-22(4)31/h10,12,14,24-29,33-34H,8-9,11,13,15-18H2,1-7H3/b19-10+,20-14+,21-12+/t24-,25+,26+,27+,28-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 536.71 g/mol, XLogP of 4.92, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10482316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).