(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C18H19ClO7 — CID 91323550

IUPAC(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@H]1CC(Cl)CC(=O)C(=O)C(=O)CCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19ClO7/c1-9-5-11(19)7-15(23)17(24)13(21)4-2-3-10-6-12(20)8-14(22)16(10)18(25)26-9/h6,8-9,11,20,22H,2-5,7H2,1H3/t9-,11?/m0/s1
InChIKeyWKMXQKLZHAPNHO-FTNKSUMCSA-N
MW382.80 g/mol
LogP2.07
Rot. Bonds

About (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 91323550) has the molecular formula C18H19ClO7 and a molecular weight of 382.80 g/mol. Its IUPAC name is (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID91323550
Molecular FormulaC18H19ClO7
Molecular Weight382.80 g/mol
Exact Mass382.08
IUPAC Name(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESC[C@H]1CC(Cl)CC(=O)C(=O)C(=O)CCCc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19ClO7/c1-9-5-11(19)7-15(23)17(24)13(21)4-2-3-10-6-12(20)8-14(22)16(10)18(25)26-9/h6,8-9,11,20,22H,2-5,7H2,1H3/t9-,11?/m0/s1
InChIKeyWKMXQKLZHAPNHO-FTNKSUMCSA-N
XLogP2.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 52.07
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

6-chloro-16,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91500671
(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
(4S,8R)-8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 67884861
16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-7-carbaldehyde
CID 56842251
(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
(4R,6R,8R)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),16,18-triene-2,13-dione
CID 44566247
14,16-dihydroxy-4,8-dimethyl-3,7-dioxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-2,6,10-trione
CID 163149872
(4R,6E)-10-chloro-16,18-dihydroxy-4-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-12-carbaldehyde
CID 131970651
(4R,6R,8R,11E,13R)-13,17,19-trihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),11,16,18-tetraen-2-one
CID 45273471
(4R,6R,8R,9Z,11E)-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
CID 6440561
(4R,6R)-6,14-dihydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-one
CID 162912010

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (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) is (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is C[C@H]1CC(Cl)CC(=O)C(=O)C(=O)CCCc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is WKMXQKLZHAPNHO-FTNKSUMCSA-N. The full InChI is InChI=1S/C18H19ClO7/c1-9-5-11(19)7-15(23)17(24)13(21)4-2-3-10-6-12(20)8-14(22)16(10)18(25)26-9/h6,8-9,11,20,22H,2-5,7H2,1H3/t9-,11?/m0/s1.
What are the key properties of (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 382.80 g/mol, XLogP of 2.07, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 91323550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).