2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid

C23H34O7 — CID 71511607

IUPAC2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid
SMILESC=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)O[C@H](OC)/C(=C/CC=C(C)C)[C@H]1CC(=O)O
InChIInChI=1S/C23H34O7/c1-14(2)9-7-12-18-19(13-20(26)27)21(15(3)10-8-11-16(4)24)23(29-17(5)25)30-22(18)28-6/h9,12,19,21-23H,3,7-8,10-11,13H2,1-2,4-6H3,(H,26,27)/b18-12+/t19-,21+,22+,23+/m1/s1
InChIKeyXQMYZQKSXNUVAQ-AQDAYBHLSA-N
MW422.52 g/mol
LogP4.18
Rot. Bonds11

About 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid

2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid (PubChem CID 71511607) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid
PubChem CID71511607
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid
SMILESC=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)O[C@H](OC)/C(=C/CC=C(C)C)[C@H]1CC(=O)O
InChIInChI=1S/C23H34O7/c1-14(2)9-7-12-18-19(13-20(26)27)21(15(3)10-8-11-16(4)24)23(29-17(5)25)30-22(18)28-6/h9,12,19,21-23H,3,7-8,10-11,13H2,1-2,4-6H3,(H,26,27)/b18-12+/t19-,21+,22+,23+/m1/s1
InChIKeyXQMYZQKSXNUVAQ-AQDAYBHLSA-N
XLogP4.18
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid (CID 71511607) is 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid is C=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)O[C@H](OC)/C(=C/CC=C(C)C)[C@H]1CC(=O)O.
What is the InChIKey of 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid?
The InChIKey is XQMYZQKSXNUVAQ-AQDAYBHLSA-N. The full InChI is InChI=1S/C23H34O7/c1-14(2)9-7-12-18-19(13-20(26)27)21(15(3)10-8-11-16(4)24)23(29-17(5)25)30-22(18)28-6/h9,12,19,21-23H,3,7-8,10-11,13H2,1-2,4-6H3,(H,26,27)/b18-12+/t19-,21+,22+,23+/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid?
2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid has a molecular weight of 422.52 g/mol, XLogP of 4.18, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5E,6S)-2-acetyloxy-6-methoxy-5-(4-methylpent-3-enylidene)-3-(6-oxohept-1-en-2-yl)oxan-4-yl]acetic acid is sourced from PubChem (CID 71511607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).