(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

C24H32ClFO5 — CID 57034383

IUPAC(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC(O)[C@]5(C)C4(F)CC[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H32ClFO5/c1-20(2)30-19-11-16-15-6-5-13-9-14(27)10-17(28)22(13,4)23(15,26)8-7-21(16,3)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17?,19?,21-,22+,23?,24+/m0/s1
InChIKeyPVFYMGVKLOGHPE-JUSCNUIDSA-N
MW454.97 g/mol
LogP3.89
Rot. Bonds2

About (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (PubChem CID 57034383) has the molecular formula C24H32ClFO5 and a molecular weight of 454.97 g/mol. Its IUPAC name is (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.

Molecular Properties

Compound Name(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
PubChem CID57034383
Molecular FormulaC24H32ClFO5
Molecular Weight454.97 g/mol
Exact Mass454.19
IUPAC Name(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
SMILESCC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC(O)[C@]5(C)C4(F)CC[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H32ClFO5/c1-20(2)30-19-11-16-15-6-5-13-9-14(27)10-17(28)22(13,4)23(15,26)8-7-21(16,3)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17?,19?,21-,22+,23?,24+/m0/s1
InChIKeyPVFYMGVKLOGHPE-JUSCNUIDSA-N
XLogP3.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.97
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one with MolForge

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Related Compounds

(1S,2S,8R,9S,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 129010256
(1S,2S,4R,8S,9S,11R,12S,13S)-8-(2-chloroacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 51397560
(1S,2S,8S,9S,13S)-8-(2-chloroacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-11,17-dien-16-one
CID 22819653
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12-fluoro-11,19-dihydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
CID 169436627
(4R,8S,11S,12R)-8-(2-aminoacetyl)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58363011
(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-8-(2-sulfanylacetyl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 91618056
(1S,2S,4R,8S,9S,11S,12R,13S,19S)-8-(2-chloroacetyl)-12,17,19-trifluoro-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 23235842
(1S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-16,19-dione
CID 46782033
[2-[(4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 59986103
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 99565271
[2-[(1S,2S,4R,8S,9R,11S,12R,13R)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] acetate
CID 124916985
(1S,2S,4R,8S,9S,11S,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;propanal
CID 88833989

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The IUPAC name of (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one (CID 57034383) is (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one.
What is the SMILES notation for (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The canonical SMILES for (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is CC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC(O)[C@]5(C)C4(F)CC[C@]3(C)[C@]2(C(=O)CCl)O1.
What is the InChIKey of (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
The InChIKey is PVFYMGVKLOGHPE-JUSCNUIDSA-N. The full InChI is InChI=1S/C24H32ClFO5/c1-20(2)30-19-11-16-15-6-5-13-9-14(27)10-17(28)22(13,4)23(15,26)8-7-21(16,3)24(19,31-20)18(29)12-25/h9,15-17,19,28H,5-8,10-12H2,1-4H3/t15-,16-,17?,19?,21-,22+,23?,24+/m0/s1.
What are the key properties of (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one?
(1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one has a molecular weight of 454.97 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8S,9S,13R)-8-(2-chloroacetyl)-12-fluoro-14-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one is sourced from PubChem (CID 57034383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).