[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate

C28H46O7 — CID 162853464

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H46O7/c1-18-9-7-11-19(2)13-15-22(16-14-20(3)12-8-10-18)28(5,6)35-27-26(32)25(31)24(30)23(34-27)17-33-21(4)29/h9,12-13,22-27,30-32H,7-8,10-11,14-17H2,1-6H3/b18-9+,19-13+,20-12+/t22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyCJUXBFMESPSGKO-KISRIFENSA-N
MW494.67 g/mol
LogP4.35
Rot. Bonds5

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate (PubChem CID 162853464) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
PubChem CID162853464
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C28H46O7/c1-18-9-7-11-19(2)13-15-22(16-14-20(3)12-8-10-18)28(5,6)35-27-26(32)25(31)24(30)23(34-27)17-33-21(4)29/h9,12-13,22-27,30-32H,7-8,10-11,14-17H2,1-6H3/b18-9+,19-13+,20-12+/t22-,23-,24-,25+,26-,27+/m1/s1
InChIKeyCJUXBFMESPSGKO-KISRIFENSA-N
XLogP4.35
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate (CID 162853464) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)(C)[C@@H]2C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate?
The InChIKey is CJUXBFMESPSGKO-KISRIFENSA-N. The full InChI is InChI=1S/C28H46O7/c1-18-9-7-11-19(2)13-15-22(16-14-20(3)12-8-10-18)28(5,6)35-27-26(32)25(31)24(30)23(34-27)17-33-21(4)29/h9,12-13,22-27,30-32H,7-8,10-11,14-17H2,1-6H3/b18-9+,19-13+,20-12+/t22-,23-,24-,25+,26-,27+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate has a molecular weight of 494.67 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(1S,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-3,7,11-trien-1-yl]propan-2-yloxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 162853464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).