(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one

C24H25ClO8 — CID 10390265

IUPAC(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(c(Cl)c(OC)c(OC)c1OC)C[C@@H]1COC(=O)/C1=C/2
InChIInChI=1S/C24H25ClO8/c1-27-15-9-11-7-13-12(10-33-24(13)26)8-14-17(16(11)20(29-3)19(15)28-2)21(30-4)23(32-6)22(31-5)18(14)25/h7,9,12H,8,10H2,1-6H3/b13-7+/t12-/m1/s1
InChIKeyBONRSAYSVXIVOU-GKWYLQRDSA-N
MW476.91 g/mol
LogP4.17
Rot. Bonds6

About (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one

(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one (PubChem CID 10390265) has the molecular formula C24H25ClO8 and a molecular weight of 476.91 g/mol. Its IUPAC name is (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one.

Molecular Properties

Compound Name(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one
PubChem CID10390265
Molecular FormulaC24H25ClO8
Molecular Weight476.91 g/mol
Exact Mass476.12
IUPAC Name(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one
SMILESCOc1cc2c(c(OC)c1OC)-c1c(c(Cl)c(OC)c(OC)c1OC)C[C@@H]1COC(=O)/C1=C/2
InChIInChI=1S/C24H25ClO8/c1-27-15-9-11-7-13-12(10-33-24(13)26)8-14-17(16(11)20(29-3)19(15)28-2)21(30-4)23(32-6)22(31-5)18(14)25/h7,9,12H,8,10H2,1-6H3/b13-7+/t12-/m1/s1
InChIKeyBONRSAYSVXIVOU-GKWYLQRDSA-N
XLogP4.17
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one?
The IUPAC name of (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one (CID 10390265) is (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one.
What is the SMILES notation for (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one?
The canonical SMILES for (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one is COc1cc2c(c(OC)c1OC)-c1c(c(Cl)c(OC)c(OC)c1OC)C[C@@H]1COC(=O)/C1=C/2.
What is the InChIKey of (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one?
The InChIKey is BONRSAYSVXIVOU-GKWYLQRDSA-N. The full InChI is InChI=1S/C24H25ClO8/c1-27-15-9-11-7-13-12(10-33-24(13)26)8-14-17(16(11)20(29-3)19(15)28-2)21(30-4)23(32-6)22(31-5)18(14)25/h7,9,12H,8,10H2,1-6H3/b13-7+/t12-/m1/s1.
What are the key properties of (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one?
(8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one has a molecular weight of 476.91 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,13S)-16-chloro-3,4,5,17,18,19-hexamethoxy-11-oxatetracyclo[13.4.0.02,7.09,13]nonadeca-1(15),2,4,6,8,16,18-heptaen-10-one is sourced from PubChem (CID 10390265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).