(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol

C22H31ClO2 — CID 141384200

IUPAC(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)CCCl
InChIInChI=1S/C22H31ClO2/c1-14-12-17-16-8-7-15-6-4-5-9-19(15,2)22(16)18(25-22)13-20(17,3)21(14,24)10-11-23/h5-6,9,14,16-18,24H,4,7-8,10-13H2,1-3H3/t14-,16-,17-,18?,19-,20-,21+,22-/m0/s1
InChIKeyFJHRQUMEGHMIOB-GHHFXSOLSA-N
MW362.94 g/mol
LogP4.85
Rot. Bonds2

About (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol

(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol (PubChem CID 141384200) has the molecular formula C22H31ClO2 and a molecular weight of 362.94 g/mol. Its IUPAC name is (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol.

Molecular Properties

Compound Name(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol
PubChem CID141384200
Molecular FormulaC22H31ClO2
Molecular Weight362.94 g/mol
Exact Mass362.20
IUPAC Name(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol
SMILESC[C@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)CCCl
InChIInChI=1S/C22H31ClO2/c1-14-12-17-16-8-7-15-6-4-5-9-19(15,2)22(16)18(25-22)13-20(17,3)21(14,24)10-11-23/h5-6,9,14,16-18,24H,4,7-8,10-13H2,1-3H3/t14-,16-,17-,18?,19-,20-,21+,22-/m0/s1
InChIKeyFJHRQUMEGHMIOB-GHHFXSOLSA-N
XLogP4.85
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.94
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol with MolForge

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Related Compounds

(8S,9R,10S,13S,14S,17S)-9-fluoro-17-(2-hydroxyethyl)-10,13-dimethyl-6,7,8,11,12,14,15,16-octahydro-3H-cyclopenta[a]phenanthrene-11,16,17-triol
CID 70611161
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843
[2-[(1S,2S,13S,14R,15S,17R)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 58752656
3-hydroxy-4-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-4-oxobutanoic acid
CID 87914470
[2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] propanoate
CID 154746983
ethyl [2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] carbonate
CID 102319841
[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-acetyloxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoethyl] acetate
CID 71300503
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
CID 91523403
CID 91523403
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519

Frequently Asked Questions

What is the IUPAC name of (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol?
The IUPAC name of (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol (CID 141384200) is (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol.
What is the SMILES notation for (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol?
The canonical SMILES for (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol is C[C@H]1C[C@H]2[C@@H]3CCC4=CCC=C[C@]4(C)[C@]34OC4C[C@]2(C)[C@@]1(O)CCCl.
What is the InChIKey of (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol?
The InChIKey is FJHRQUMEGHMIOB-GHHFXSOLSA-N. The full InChI is InChI=1S/C22H31ClO2/c1-14-12-17-16-8-7-15-6-4-5-9-19(15,2)22(16)18(25-22)13-20(17,3)21(14,24)10-11-23/h5-6,9,14,16-18,24H,4,7-8,10-13H2,1-3H3/t14-,16-,17-,18?,19-,20-,21+,22-/m0/s1.
What are the key properties of (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol?
(1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol has a molecular weight of 362.94 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,10S,11S,13S,14R,15S)-14-(2-chloroethyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-ol is sourced from PubChem (CID 141384200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).