[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate

C22H31ClO5 — CID 162817607

IUPAC[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)/C=C/C[C@@](C)(O)C(Cl)CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C22H31ClO5/c1-14-7-8-19(23)22(5,26)11-6-10-21(4,28-16(3)24)12-9-17-15(2)20(25)27-18(17)13-14/h6,10,13,18-19,26H,7-9,11-12H2,1-5H3/b10-6+,14-13+/t18-,19?,21-,22-/m1/s1
InChIKeyKGDGALKCDPHUOO-MPHPMYICSA-N
MW410.94 g/mol
LogP4.38
Rot. Bonds1

About [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate

[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate (PubChem CID 162817607) has the molecular formula C22H31ClO5 and a molecular weight of 410.94 g/mol. Its IUPAC name is [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate.

Molecular Properties

Compound Name[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
PubChem CID162817607
Molecular FormulaC22H31ClO5
Molecular Weight410.94 g/mol
Exact Mass410.19
IUPAC Name[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate
SMILESCC(=O)O[C@]1(C)/C=C/C[C@@](C)(O)C(Cl)CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1
InChIInChI=1S/C22H31ClO5/c1-14-7-8-19(23)22(5,26)11-6-10-21(4,28-16(3)24)12-9-17-15(2)20(25)27-18(17)13-14/h6,10,13,18-19,26H,7-9,11-12H2,1-5H3/b10-6+,14-13+/t18-,19?,21-,22-/m1/s1
InChIKeyKGDGALKCDPHUOO-MPHPMYICSA-N
XLogP4.38
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.94
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate with MolForge

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Related Compounds

(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(4R,6R,9E,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112867
(4R,6R,9Z,11R,13E,15S)-11-hydroperoxy-4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-17-one
CID 163112868
(6E,10S,11S,14E,15aS)-11-butoxy-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
CID 56669684
(1R,6S,8S)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 124928607
(1S,2E,6R,8R,11E)-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 23425416
(1S,9S,10E,14S,15R)-14-hydroxy-6,11,15-trimethyl-2-methylidene-8,18-dioxatricyclo[13.2.1.05,9]octadeca-5,10-dien-7-one
CID 73293938
[(1S,7S,12S,13S,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] benzoate
CID 162877670
[(1R,7R,8Z,12S,13R,14S)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
CID 162847738
(4,9,13,18-tetramethyl-5,16-dioxatricyclo[13.3.0.04,6]octadeca-1(18),9,13-trien-11-yl) acetate
CID 163113196
[(6E,10R,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydro-2H-cyclotetradeca[b]furan-11-yl] acetate
CID 71467237
[(9S,10S,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-4,5,8,9,11,11a-hexahydrocyclodeca[b]furan-10-yl] acetate
CID 163040427

Frequently Asked Questions

What is the IUPAC name of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate?
The IUPAC name of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate (CID 162817607) is [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate.
What is the SMILES notation for [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate?
The canonical SMILES for [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate is CC(=O)O[C@]1(C)/C=C/C[C@@](C)(O)C(Cl)CC/C(C)=C/[C@H]2OC(=O)C(C)=C2CC1.
What is the InChIKey of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate?
The InChIKey is KGDGALKCDPHUOO-MPHPMYICSA-N. The full InChI is InChI=1S/C22H31ClO5/c1-14-7-8-19(23)22(5,26)11-6-10-21(4,28-16(3)24)12-9-17-15(2)20(25)27-18(17)13-14/h6,10,13,18-19,26H,7-9,11-12H2,1-5H3/b10-6+,14-13+/t18-,19?,21-,22-/m1/s1.
What are the key properties of [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate?
[(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate has a molecular weight of 410.94 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7E,10R,14E,15aR)-11-chloro-10-hydroxy-3,6,10,14-tetramethyl-2-oxo-5,9,11,12,13,15a-hexahydro-4H-cyclotetradeca[b]furan-6-yl] acetate is sourced from PubChem (CID 162817607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).