[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate

C34H48O10 — CID 54173101

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48O10/c1-21(15-16-28-23(3)14-11-18-34(28,8)9)12-10-13-22(2)17-19-39-33-32(43-27(7)38)31(42-26(6)37)30(41-25(5)36)29(44-33)20-40-24(4)35/h10,12-13,15-17,29-33H,11,14,18-20H2,1-9H3/t29-,30-,31+,32-,33-/m1/s1
InChIKeyOWJZMUDNTTYSCN-IZDBAANZSA-N
MW616.75 g/mol
LogP5.62
Rot. Bonds12

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate (PubChem CID 54173101) has the molecular formula C34H48O10 and a molecular weight of 616.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate
PubChem CID54173101
Molecular FormulaC34H48O10
Molecular Weight616.75 g/mol
Exact Mass616.32
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OCC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H48O10/c1-21(15-16-28-23(3)14-11-18-34(28,8)9)12-10-13-22(2)17-19-39-33-32(43-27(7)38)31(42-26(6)37)30(41-25(5)36)29(44-33)20-40-24(4)35/h10,12-13,15-17,29-33H,11,14,18-20H2,1-9H3/t29-,30-,31+,32-,33-/m1/s1
InChIKeyOWJZMUDNTTYSCN-IZDBAANZSA-N
XLogP5.62
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate (CID 54173101) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCC=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate?
The InChIKey is OWJZMUDNTTYSCN-IZDBAANZSA-N. The full InChI is InChI=1S/C34H48O10/c1-21(15-16-28-23(3)14-11-18-34(28,8)9)12-10-13-22(2)17-19-39-33-32(43-27(7)38)31(42-26(6)37)30(41-25(5)36)29(44-33)20-40-24(4)35/h10,12-13,15-17,29-33H,11,14,18-20H2,1-9H3/t29-,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate has a molecular weight of 616.75 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 54173101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).