6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C17H17ClO7 — CID 91500671

IUPAC6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESO=C1CCCc2cc(O)cc(O)c2C(=O)OCCC(Cl)CC(=O)C1=O
InChIInChI=1S/C17H17ClO7/c18-10-4-5-25-17(24)15-9(6-11(19)8-13(15)21)2-1-3-12(20)16(23)14(22)7-10/h6,8,10,19,21H,1-5,7H2
InChIKeyYMCIHBVZLFTNDR-UHFFFAOYSA-N
MW368.77 g/mol
LogP1.69
Rot. Bonds

About 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91500671) has the molecular formula C17H17ClO7 and a molecular weight of 368.77 g/mol. Its IUPAC name is 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91500671
Molecular FormulaC17H17ClO7
Molecular Weight368.77 g/mol
Exact Mass368.07
IUPAC Name6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESO=C1CCCc2cc(O)cc(O)c2C(=O)OCCC(Cl)CC(=O)C1=O
InChIInChI=1S/C17H17ClO7/c18-10-4-5-25-17(24)15-9(6-11(19)8-13(15)21)2-1-3-12(20)16(23)14(22)7-10/h6,8,10,19,21H,1-5,7H2
InChIKeyYMCIHBVZLFTNDR-UHFFFAOYSA-N
XLogP1.69
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550
(16,18-dihydroxy-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-8-yl) acetate
CID 143282496
(5R)-18-hydroxy-5-methyl-16-(methylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91326978
18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91610868
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
(4S)-18-hydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90732185
(6Z,9S,10S)-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 44597461
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
3,4-dihydro-2H-chromene-6,8-diol
CID 22903786
(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90967331
(3S)-6,8-dihydroxy-3-phenyl-3,4-dihydroisochromen-1-one
CID 10400162
(4S,6R,9S,10S)-9,10,16,18-tetrahydroxy-4-methyl-6-sulfanyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione
CID 172916299

Frequently Asked Questions

What is the IUPAC name of 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 91500671) is 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is O=C1CCCc2cc(O)cc(O)c2C(=O)OCCC(Cl)CC(=O)C1=O.
What is the InChIKey of 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is YMCIHBVZLFTNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO7/c18-10-4-5-25-17(24)15-9(6-11(19)8-13(15)21)2-1-3-12(20)16(23)14(22)7-10/h6,8,10,19,21H,1-5,7H2.
What are the key properties of 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 368.77 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91500671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).