(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

C19H27ClO6 — CID 139591268

IUPAC(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@H](C)[C@@H](O)[C@@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1
InChIInChI=1S/C19H27ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-8,10,13,15-16,21-22,24-25H,5,9H2,1-4H3/b7-6+/t10-,13+,15+,16+,18-,19+/m0/s1
InChIKeyCPMFRQHRPWPNMP-JRMQMFIBSA-N
MW386.87 g/mol
LogP1.42
Rot. Bonds5

About (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one

(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (PubChem CID 139591268) has the molecular formula C19H27ClO6 and a molecular weight of 386.87 g/mol. Its IUPAC name is (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.

Molecular Properties

Compound Name(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
PubChem CID139591268
Molecular FormulaC19H27ClO6
Molecular Weight386.87 g/mol
Exact Mass386.15
IUPAC Name(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILESCC[C@H](C)[C@@H](O)[C@@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1
InChIInChI=1S/C19H27ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-8,10,13,15-16,21-22,24-25H,5,9H2,1-4H3/b7-6+/t10-,13+,15+,16+,18-,19+/m0/s1
InChIKeyCPMFRQHRPWPNMP-JRMQMFIBSA-N
XLogP1.42
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.87
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The IUPAC name of (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one (CID 139591268) is (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one.
What is the SMILES notation for (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The canonical SMILES for (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is CC[C@H](C)[C@@H](O)[C@@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1.
What is the InChIKey of (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
The InChIKey is CPMFRQHRPWPNMP-JRMQMFIBSA-N. The full InChI is InChI=1S/C19H27ClO6/c1-5-10(2)15(21)18(3,24)7-6-11-8-12-13(9-26-11)16(22)19(4,25)17(23)14(12)20/h6-8,10,13,15-16,21-22,24-25H,5,9H2,1-4H3/b7-6+/t10-,13+,15+,16+,18-,19+/m0/s1.
What are the key properties of (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one?
(7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one has a molecular weight of 386.87 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8R,8aS)-5-chloro-3-[(E,3S,4R,5S)-3,4-dihydroxy-3,5-dimethylhept-1-enyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one is sourced from PubChem (CID 139591268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).