[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate

C31H46O6 — CID 22213316

IUPAC[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CCC(C)CO4)[C@@H](C)[C@@]32OC(C)=O)C1
InChIInChI=1S/C31H46O6/c1-18-9-14-30(34-17-18)19(2)31(36-21(4)33)27(37-30)16-26-24-8-7-22-15-23(35-20(3)32)10-12-28(22,5)25(24)11-13-29(26,31)6/h7,18-19,23-27H,8-17H2,1-6H3/t18?,19-,23?,24-,25+,26+,27+,28+,29+,30-,31-/m1/s1
InChIKeyTWOAOACFKMNHGE-KRNQARTBSA-N
MW514.70 g/mol
LogP5.97
Rot. Bonds2

About [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate

[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate (PubChem CID 22213316) has the molecular formula C31H46O6 and a molecular weight of 514.70 g/mol. Its IUPAC name is [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
PubChem CID22213316
Molecular FormulaC31H46O6
Molecular Weight514.70 g/mol
Exact Mass514.33
IUPAC Name[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CCC(C)CO4)[C@@H](C)[C@@]32OC(C)=O)C1
InChIInChI=1S/C31H46O6/c1-18-9-14-30(34-17-18)19(2)31(36-21(4)33)27(37-30)16-26-24-8-7-22-15-23(35-20(3)32)10-12-28(22,5)25(24)11-13-29(26,31)6/h7,18-19,23-27H,8-17H2,1-6H3/t18?,19-,23?,24-,25+,26+,27+,28+,29+,30-,31-/m1/s1
InChIKeyTWOAOACFKMNHGE-KRNQARTBSA-N
XLogP5.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4R,6S,7S,10R,11R,14R)-6-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124899201
(5'R,6R,7S,8S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-8,16-diol
CID 10025732
[(1S,2S,4R,5'R,6S,7R,8S,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate
CID 163088482
[(3S,8R,9S,10R,13S,14S,17S)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 18531004
[(3R,8R,9S,10S,13R,14R,17R)-17-acetyl-17-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915141
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
CID 102085791
[(1S,2R,4R,6S,7S,10R,11R,14S)-6-[(1R)-1-acetyloxyethyl]-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-yl] acetate
CID 124900063
[(3S,8R,9R,10R,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11869670
[(3R,8R,9S,10S,13S,14R,16R,17S)-17-acetyl-10,13,16,17-tetramethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124900864
[(9S,10S,14R)-9-hydroxy-10,14-dimethyl-8-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl] acetate
CID 51056014
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-4,5-dihydroxy-2-[(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 71812506
[(2S,4aR,4bR,6aS,6bS,10aS,11aS,11bS)-6b-acetyl-4a,6a-dimethyl-1,2,3,4,4b,5,6,7,8,9,10,10a,11,11a,11b,12-hexadecahydroindeno[2,1-a]phenanthren-2-yl] acetate
CID 11893702

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate (CID 22213316) is [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate is CC(=O)OC1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@@H]3O[C@]4(CCC(C)CO4)[C@@H](C)[C@@]32OC(C)=O)C1.
What is the InChIKey of [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate?
The InChIKey is TWOAOACFKMNHGE-KRNQARTBSA-N. The full InChI is InChI=1S/C31H46O6/c1-18-9-14-30(34-17-18)19(2)31(36-21(4)33)27(37-30)16-26-24-8-7-22-15-23(35-20(3)32)10-12-28(22,5)25(24)11-13-29(26,31)6/h7,18-19,23-27H,8-17H2,1-6H3/t18?,19-,23?,24-,25+,26+,27+,28+,29+,30-,31-/m1/s1.
What are the key properties of [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate?
[(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate has a molecular weight of 514.70 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R,7S,8S,9S,12S,13R)-8-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 22213316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).