(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

About (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 22816419) has the molecular formula C24H27Cl4FO4 and a molecular weight of 540.29 g/mol. Its IUPAC name is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name	(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID	22816419
Molecular Formula	C24H27Cl4FO4
Molecular Weight	540.29 g/mol
Exact Mass	538.06
IUPAC Name	(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILES	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=C(Cl)C(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CCl)O1
InChI	InChI=1S/C24H27Cl4FO4/c1-20(2)32-17-8-11-12-7-13(29)18-19(27)14(30)5-6-21(18,3)23(12,28)15(26)9-22(11,4)24(17,33-20)16(31)10-25/h5-6,11-13,15,17H,7-10H2,1-4H3/t11-,12-,13-,15-,17+,21-,22-,23-,24+/m0/s1
InChIKey	QHOMNKAXUZYZIK-GRNRHCFKSA-N
XLogP	5.70
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.29
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 22816419) is (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=C(Cl)C(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CCl)O1.

What is the InChIKey of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is QHOMNKAXUZYZIK-GRNRHCFKSA-N. The full InChI is InChI=1S/C24H27Cl4FO4/c1-20(2)32-17-8-11-12-7-13(29)18-19(27)14(30)5-6-21(18,3)23(12,28)15(26)9-22(11,4)24(17,33-20)16(31)10-25/h5-6,11-13,15,17H,7-10H2,1-4H3/t11-,12-,13-,15-,17+,21-,22-,23-,24+/m0/s1.

What are the key properties of (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

(1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 540.29 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12,17-trichloro-8-(2-chloroacetyl)-19-fluoro-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 22816419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).