(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione

C19H23ClO7 — CID 59482125

IUPAC(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
SMILESC/C1=C/C(=O)[C@@H](O)[C@@H](O)CCCc2c(Cl)c(O)cc(O)c2C(=O)O[C@@H](C)C1
InChIInChI=1S/C19H23ClO7/c1-9-6-10(2)27-19(26)16-11(17(20)14(23)8-13(16)22)4-3-5-12(21)18(25)15(24)7-9/h7-8,10,12,18,21-23,25H,3-6H2,1-2H3/b9-7-/t10-,12-,18-/m0/s1
InChIKeyQIEIAQVUDCXSPE-KGJMLPOVSA-N
MW398.84 g/mol
LogP2.26
Rot. Bonds

About (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione

(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione (PubChem CID 59482125) has the molecular formula C19H23ClO7 and a molecular weight of 398.84 g/mol. Its IUPAC name is (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione.

Molecular Properties

Compound Name(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
PubChem CID59482125
Molecular FormulaC19H23ClO7
Molecular Weight398.84 g/mol
Exact Mass398.11
IUPAC Name(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
SMILESC/C1=C/C(=O)[C@@H](O)[C@@H](O)CCCc2c(Cl)c(O)cc(O)c2C(=O)O[C@@H](C)C1
InChIInChI=1S/C19H23ClO7/c1-9-6-10(2)27-19(26)16-11(17(20)14(23)8-13(16)22)4-3-5-12(21)18(25)15(24)7-9/h7-8,10,12,18,21-23,25H,3-6H2,1-2H3/b9-7-/t10-,12-,18-/m0/s1
InChIKeyQIEIAQVUDCXSPE-KGJMLPOVSA-N
XLogP2.26
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione?
The IUPAC name of (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione (CID 59482125) is (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione.
What is the SMILES notation for (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione?
The canonical SMILES for (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione is C/C1=C/C(=O)[C@@H](O)[C@@H](O)CCCc2c(Cl)c(O)cc(O)c2C(=O)O[C@@H](C)C1.
What is the InChIKey of (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione?
The InChIKey is QIEIAQVUDCXSPE-KGJMLPOVSA-N. The full InChI is InChI=1S/C19H23ClO7/c1-9-6-10(2)27-19(26)16-11(17(20)14(23)8-13(16)22)4-3-5-12(21)18(25)15(24)7-9/h7-8,10,12,18,21-23,25H,3-6H2,1-2H3/b9-7-/t10-,12-,18-/m0/s1.
What are the key properties of (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione?
(4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione has a molecular weight of 398.84 g/mol, XLogP of 2.26, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,9S,10S)-15-chloro-9,10,16,18-tetrahydroxy-4,6-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione is sourced from PubChem (CID 59482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).