(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione

C25H29ClO6 — CID 170989986

IUPAC(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([C@@H]3C(=O)C[C@H](C)OC3=O)C2=CO1
InChIInChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21(25(5,30)23(28)22(17)26)20-19(27)10-15(4)32-24(20)29/h7-9,11-13,15,20-21,30H,6,10H2,1-5H3/b8-7+,14-9+/t13-,15-,20-,21+,25-/m0/s1
InChIKeyWIVQOJAPCBUNIS-NJOPQSEHSA-N
MW460.95 g/mol
LogP4.30
Rot. Bonds5

About (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione

(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione (PubChem CID 170989986) has the molecular formula C25H29ClO6 and a molecular weight of 460.95 g/mol. Its IUPAC name is (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione.

Molecular Properties

Compound Name(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione
PubChem CID170989986
Molecular FormulaC25H29ClO6
Molecular Weight460.95 g/mol
Exact Mass460.17
IUPAC Name(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione
SMILESCC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([C@@H]3C(=O)C[C@H](C)OC3=O)C2=CO1
InChIInChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21(25(5,30)23(28)22(17)26)20-19(27)10-15(4)32-24(20)29/h7-9,11-13,15,20-21,30H,6,10H2,1-5H3/b8-7+,14-9+/t13-,15-,20-,21+,25-/m0/s1
InChIKeyWIVQOJAPCBUNIS-NJOPQSEHSA-N
XLogP4.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione?
The IUPAC name of (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione (CID 170989986) is (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione.
What is the SMILES notation for (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione?
The canonical SMILES for (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione is CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H]([C@@H]3C(=O)C[C@H](C)OC3=O)C2=CO1.
What is the InChIKey of (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione?
The InChIKey is WIVQOJAPCBUNIS-NJOPQSEHSA-N. The full InChI is InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21(25(5,30)23(28)22(17)26)20-19(27)10-15(4)32-24(20)29/h7-9,11-13,15,20-21,30H,6,10H2,1-5H3/b8-7+,14-9+/t13-,15-,20-,21+,25-/m0/s1.
What are the key properties of (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione?
(3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione has a molecular weight of 460.95 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-[(7S,8S)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8H-isochromen-8-yl]-6-methyloxane-2,4-dione is sourced from PubChem (CID 170989986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).