2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

C25H40O6 — CID 10071727

IUPAC2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCOC1C(C)OC(C)(CC(C)/C=C/C=C(\C)[C@H]2O[C@@H](CC(=O)O)CC[C@@H]2C)C(=O)C1C
InChIInChI=1S/C25H40O6/c1-15(14-25(6)24(28)18(4)23(29-7)19(5)31-25)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(26)27/h8-10,15,17-20,22-23H,11-14H2,1-7H3,(H,26,27)/b9-8+,16-10+/t15?,17-,18?,19?,20+,22+,23?,25?/m0/s1
InChIKeyPXAVUDWRRLABCO-JKROCKHASA-N
MW436.59 g/mol
LogP4.57
Rot. Bonds8

About 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid

2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (PubChem CID 10071727) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
PubChem CID10071727
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid
SMILESCOC1C(C)OC(C)(CC(C)/C=C/C=C(\C)[C@H]2O[C@@H](CC(=O)O)CC[C@@H]2C)C(=O)C1C
InChIInChI=1S/C25H40O6/c1-15(14-25(6)24(28)18(4)23(29-7)19(5)31-25)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(26)27/h8-10,15,17-20,22-23H,11-14H2,1-7H3,(H,26,27)/b9-8+,16-10+/t15?,17-,18?,19?,20+,22+,23?,25?/m0/s1
InChIKeyPXAVUDWRRLABCO-JKROCKHASA-N
XLogP4.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The IUPAC name of 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid (CID 10071727) is 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The canonical SMILES for 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is COC1C(C)OC(C)(CC(C)/C=C/C=C(\C)[C@H]2O[C@@H](CC(=O)O)CC[C@@H]2C)C(=O)C1C.
What is the InChIKey of 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
The InChIKey is PXAVUDWRRLABCO-JKROCKHASA-N. The full InChI is InChI=1S/C25H40O6/c1-15(14-25(6)24(28)18(4)23(29-7)19(5)31-25)9-8-10-16(2)22-17(3)11-12-20(30-22)13-21(26)27/h8-10,15,17-20,22-23H,11-14H2,1-7H3,(H,26,27)/b9-8+,16-10+/t15?,17-,18?,19?,20+,22+,23?,25?/m0/s1.
What are the key properties of 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid?
2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid has a molecular weight of 436.59 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,5S,6S)-6-[(2E,4E)-7-(5-methoxy-2,4,6-trimethyl-3-oxooxan-2-yl)-6-methylhepta-2,4-dien-2-yl]-5-methyloxan-2-yl]acetic acid is sourced from PubChem (CID 10071727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).