[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate

C23H29ClO6 — CID 10717815

IUPAC[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32CCC(=O)O2)[C@@]2(C)COC(=O)C=C2[C@@H]1Cl
InChIInChI=1S/C23H29ClO6/c1-12(25)29-20-18-13(21(2)11-28-17(27)10-15(21)19(20)24)4-7-22(3)14(18)5-8-23(22)9-6-16(26)30-23/h10,13-14,18-20H,4-9,11H2,1-3H3/t13-,14-,18+,19-,20-,21+,22-,23+/m0/s1
InChIKeyYCCBWTKUDPOMMO-BACXCUMJSA-N
MW436.93 g/mol
LogP3.55
Rot. Bonds1

About [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate

[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate (PubChem CID 10717815) has the molecular formula C23H29ClO6 and a molecular weight of 436.93 g/mol. Its IUPAC name is [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate
PubChem CID10717815
Molecular FormulaC23H29ClO6
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32CCC(=O)O2)[C@@]2(C)COC(=O)C=C2[C@@H]1Cl
InChIInChI=1S/C23H29ClO6/c1-12(25)29-20-18-13(21(2)11-28-17(27)10-15(21)19(20)24)4-7-22(3)14(18)5-8-23(22)9-6-16(26)30-23/h10,13-14,18-20H,4-9,11H2,1-3H3/t13-,14-,18+,19-,20-,21+,22-,23+/m0/s1
InChIKeyYCCBWTKUDPOMMO-BACXCUMJSA-N
XLogP3.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate with MolForge

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Related Compounds

(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione
CID 10665833
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-5'-oxospiro[1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl] acetate
CID 11875981
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
S-[(13R,14S)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90878891
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate?
The IUPAC name of [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate (CID 10717815) is [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate.
What is the SMILES notation for [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate?
The canonical SMILES for [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate is CC(=O)O[C@H]1[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@@]32CCC(=O)O2)[C@@]2(C)COC(=O)C=C2[C@@H]1Cl.
What is the InChIKey of [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate?
The InChIKey is YCCBWTKUDPOMMO-BACXCUMJSA-N. The full InChI is InChI=1S/C23H29ClO6/c1-12(25)29-20-18-13(21(2)11-28-17(27)10-15(21)19(20)24)4-7-22(3)14(18)5-8-23(22)9-6-16(26)30-23/h10,13-14,18-20H,4-9,11H2,1-3H3/t13-,14-,18+,19-,20-,21+,22-,23+/m0/s1.
What are the key properties of [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate?
[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate has a molecular weight of 436.93 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate is sourced from PubChem (CID 10717815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).