(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

C24H31ClO4 — CID 22819653

IUPAC(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
SMILESCC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H31ClO4/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h8,11,16,18,20H,5-7,9-10,12-13H2,1-4H3/t16-,18+,20?,22+,23+,24-/m1/s1
InChIKeyLSAJITRAEZCSBI-NYGCXXFGSA-N
MW418.96 g/mol
LogP4.75
Rot. Bonds2

About (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

(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 (PubChem CID 22819653) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22819653
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name(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
SMILESCC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)CCl)O1
InChIInChI=1S/C24H31ClO4/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h8,11,16,18,20H,5-7,9-10,12-13H2,1-4H3/t16-,18+,20?,22+,23+,24-/m1/s1
InChIKeyLSAJITRAEZCSBI-NYGCXXFGSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.96
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-(2-chloroacetyl)-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13066969
(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,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
[2-oxo-2-[(10S,13S,16R,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 59271735
(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
16-cyclopropyl-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 77430538
[2-oxo-2-(10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl] 2-aminoacetate
CID 77430504
[2-oxo-2-[(10S,13S,16S,17S)-10,13,16,17-tetramethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl] propanoate
CID 68642515
(10S,13S,16Z,17S)-16-ethylidene-17-(2-hydroxyacetyl)-10,13,17-trimethyl-1,2,6,7,8,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
CID 138605444
(8S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
CID 18607933
[2-[(8S,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 125125699
[2-[(13S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 149430130

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OC2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)C4=CC[C@]3(C)[C@]2(C(=O)CCl)O1.
What is the InChIKey of (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?
The InChIKey is LSAJITRAEZCSBI-NYGCXXFGSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-21(2)28-20-12-18-16-6-5-14-11-15(26)7-9-22(14,3)17(16)8-10-23(18,4)24(20,29-21)19(27)13-25/h8,11,16,18,20H,5-7,9-10,12-13H2,1-4H3/t16-,18+,20?,22+,23+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.96 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22819653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).