(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione

C23H25ClO5 — CID 25141203

IUPAC(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1
InChIInChI=1S/C23H25ClO5/c1-6-11(2)7-8-14-9-15-16(10-27-14)18-17-20(12(3)13(4)28-22(17)26)29-23(18,5)21(25)19(15)24/h7-13,18H,6H2,1-5H3/b8-7+/t11-,12+,13+,18+,23-/m0/s1
InChIKeyPQCNMEKFPHIIHE-QESWSWRDSA-N
MW416.90 g/mol
LogP4.70
Rot. Bonds3

About (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione

(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione (PubChem CID 25141203) has the molecular formula C23H25ClO5 and a molecular weight of 416.90 g/mol. Its IUPAC name is (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione.

Molecular Properties

Compound Name(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
PubChem CID25141203
Molecular FormulaC23H25ClO5
Molecular Weight416.90 g/mol
Exact Mass416.14
IUPAC Name(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione
SMILESCC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1
InChIInChI=1S/C23H25ClO5/c1-6-11(2)7-8-14-9-15-16(10-27-14)18-17-20(12(3)13(4)28-22(17)26)29-23(18,5)21(25)19(15)24/h7-13,18H,6H2,1-5H3/b8-7+/t11-,12+,13+,18+,23-/m0/s1
InChIKeyPQCNMEKFPHIIHE-QESWSWRDSA-N
XLogP4.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.90
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

Analyze (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione?
The IUPAC name of (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione (CID 25141203) is (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione.
What is the SMILES notation for (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione?
The canonical SMILES for (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione is CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC4=C(C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1.
What is the InChIKey of (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione?
The InChIKey is PQCNMEKFPHIIHE-QESWSWRDSA-N. The full InChI is InChI=1S/C23H25ClO5/c1-6-11(2)7-8-14-9-15-16(10-27-14)18-17-20(12(3)13(4)28-22(17)26)29-23(18,5)21(25)19(15)24/h7-13,18H,6H2,1-5H3/b8-7+/t11-,12+,13+,18+,23-/m0/s1.
What are the key properties of (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione?
(1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione has a molecular weight of 416.90 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10S,13R,14R)-8-chloro-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7,12(17)-tetraene-9,16-dione is sourced from PubChem (CID 25141203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).