(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

C19H23ClO7 — CID 11429458

IUPAC(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
SMILESCC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@H](Cl)[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H23ClO7/c1-6(2)12-9-7(5-8(21)26-12)18(3)14-13(10(9)22)27-17(25)19(14,4)16(24)11(23)15(18)20/h5-6,10-11,13-16,22-24H,1-4H3/t10-,11+,13-,14-,15+,16+,18-,19-/m1/s1
InChIKeyJQTUIDMFWHSNIR-FVVYXKAMSA-N
MW398.84 g/mol
LogP0.96
Rot. Bonds1

About (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione

(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione (PubChem CID 11429458) has the molecular formula C19H23ClO7 and a molecular weight of 398.84 g/mol. Its IUPAC name is (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione.

Molecular Properties

Compound Name(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
PubChem CID11429458
Molecular FormulaC19H23ClO7
Molecular Weight398.84 g/mol
Exact Mass398.11
IUPAC Name(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
SMILESCC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@H](Cl)[C@@]2(C)[C@@H]13
InChIInChI=1S/C19H23ClO7/c1-6(2)12-9-7(5-8(21)26-12)18(3)14-13(10(9)22)27-17(25)19(14,4)16(24)11(23)15(18)20/h5-6,10-11,13-16,22-24H,1-4H3/t10-,11+,13-,14-,15+,16+,18-,19-/m1/s1
InChIKeyJQTUIDMFWHSNIR-FVVYXKAMSA-N
XLogP0.96
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.84
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione with MolForge

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Related Compounds

(1S,2R,5S,6S,9R,10R,17S)-5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 6713066
8-hydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 162890395
8,14,15-trihydroxy-1-methyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 145196040
[(1S,8R,9S,12S,15R,16R)-15-hydroxy-1,12-dimethyl-4,11-dioxo-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-dien-8-yl] butanoate
CID 102194132
(1S,12R,13R,14S,15S)-6-ethyl-13,14,15-trihydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione
CID 122504233
5,10-dihydroxy-1,6-dimethyl-12-propan-2-yl-3,8,13-trioxapentacyclo[7.6.1.02,4.06,16.011,15]hexadec-11(15)-ene-7,14-dione
CID 163024681
(1S,2S,5S,6R)-12-ethyl-5-hydroxy-1,6-dimethyl-3,8,13-trioxapentacyclo[7.7.1.02,4.06,17.011,16]heptadeca-11,15-diene-7,14-dione
CID 122504351
(1R,4S,5S,8S,12R)-5,12-dihydroxy-1,7,8-trimethyl-3,10-dioxatetracyclo[6.4.1.04,13.09,11]tridec-6-en-2-one
CID 102296026
(6aS,10aS)-7,7,10a-trimethyl-4-propan-2-yl-6a,8,9,10-tetrahydrobenzo[f]isochromen-2-one
CID 14219316
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
6,6-dimethyl-2-propan-2-yl-5,7-dihydro-4H-1-benzofuran-4-ol;ethane
CID 155578031
(1S,8R,12R,13R,15S)-8,11-dihydroxy-6-(2-hydroxypropan-2-yl)-1,12-dimethyl-5,10,14-trioxapentacyclo[7.7.1.02,7.012,17.013,15]heptadeca-2,6-dien-4-one
CID 145140113

Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The IUPAC name of (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione (CID 11429458) is (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione.
What is the SMILES notation for (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The canonical SMILES for (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione is CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@@H](O)[C@@H](O)[C@H](Cl)[C@@]2(C)[C@@H]13.
What is the InChIKey of (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
The InChIKey is JQTUIDMFWHSNIR-FVVYXKAMSA-N. The full InChI is InChI=1S/C19H23ClO7/c1-6(2)12-9-7(5-8(21)26-12)18(3)14-13(10(9)22)27-17(25)19(14,4)16(24)11(23)15(18)20/h5-6,10-11,13-16,22-24H,1-4H3/t10-,11+,13-,14-,15+,16+,18-,19-/m1/s1.
What are the key properties of (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione?
(1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione has a molecular weight of 398.84 g/mol, XLogP of 0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S,12R,13R,14R,15R,16S)-15-chloro-8,13,14-trihydroxy-1,12-dimethyl-6-propan-2-yl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,6-diene-4,11-dione is sourced from PubChem (CID 11429458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).