[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate

C17H21ClO7 — CID 102180779

IUPAC[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
SMILESC=C1C(=O)OC2C3C(C)(O)[C@@H](Cl)[C@@H]4O[C@]34[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C17H21ClO7/c1-6-8-5-9(23-7(2)19)16(4,22)17-11(10(8)24-14(6)20)15(3,21)12(18)13(17)25-17/h8-13,21-22H,1,5H2,2-4H3/t8-,9-,10?,11?,12-,13-,15?,16-,17+/m0/s1
InChIKeyWZHNDBOONHRJEN-ZPPAXIOZSA-N
MW372.80 g/mol
LogP0.30
Rot. Bonds1

About [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate

[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate (PubChem CID 102180779) has the molecular formula C17H21ClO7 and a molecular weight of 372.80 g/mol. Its IUPAC name is [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
PubChem CID102180779
Molecular FormulaC17H21ClO7
Molecular Weight372.80 g/mol
Exact Mass372.10
IUPAC Name[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate
SMILESC=C1C(=O)OC2C3C(C)(O)[C@@H](Cl)[C@@H]4O[C@]34[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C17H21ClO7/c1-6-8-5-9(23-7(2)19)16(4,22)17-11(10(8)24-14(6)20)15(3,21)12(18)13(17)25-17/h8-13,21-22H,1,5H2,2-4H3/t8-,9-,10?,11?,12-,13-,15?,16-,17+/m0/s1
InChIKeyWZHNDBOONHRJEN-ZPPAXIOZSA-N
XLogP0.30
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.80
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate with MolForge

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Related Compounds

(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-8-yl) acetate
CID 162879697
[(3aS,5R,6S,6aS,9S,9aS,9bS)-6,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-5-yl] acetate
CID 162897166
(6,6a,9-trihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) 2-methylbut-2-enoate
CID 162842218
[(3aS,5S,5aR,9aR,9bS)-5a-methyl-3,9-dimethylidene-2,8-dioxo-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-5-yl] acetate
CID 162971281
(6,9a-dihydroxy-6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-5-yl) acetate
CID 14779612
(2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,13-trioxatetracyclo[9.2.2.01,10.05,9]pentadec-14-en-3-yl) 3-methylbutanoate
CID 14682839
[(3aR,4S,6aS,8S,9S,9aR,9bS)-8-chloro-6a,9-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] acetate
CID 11199095
(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-5-yl) acetate
CID 162920942
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(3aS,5aR,6R,9S,9aS,9bS)-6,9-dihydroxy-5a-methyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9-yl]methyl acetate
CID 16756556
11-chloro-2,12-dihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
CID 14137584
(8-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) acetate
CID 163075146

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate?
The IUPAC name of [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate (CID 102180779) is [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate.
What is the SMILES notation for [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate?
The canonical SMILES for [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate is C=C1C(=O)OC2C3C(C)(O)[C@@H](Cl)[C@@H]4O[C@]34[C@@](C)(O)[C@@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate?
The InChIKey is WZHNDBOONHRJEN-ZPPAXIOZSA-N. The full InChI is InChI=1S/C17H21ClO7/c1-6-8-5-9(23-7(2)19)16(4,22)17-11(10(8)24-14(6)20)15(3,21)12(18)13(17)25-17/h8-13,21-22H,1,5H2,2-4H3/t8-,9-,10?,11?,12-,13-,15?,16-,17+/m0/s1.
What are the key properties of [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate?
[(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate has a molecular weight of 372.80 g/mol, XLogP of 0.30, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,5S,11S,12S,13R)-12-chloro-2,11-dihydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-3-yl] acetate is sourced from PubChem (CID 102180779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).