[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate

C31H44O6 — CID 11329715

IUPAC[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C=C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H44O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)15-25-23-8-7-21-13-22(35-19(3)32)14-27(36-20(4)33)30(21,6)24(23)10-11-29(25,28)5/h7-8,13,17-18,22-28H,9-12,14-16H2,1-6H3/t17-,18+,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1
InChIKeyITCVTPVHCMSHOW-HWVGXWOMSA-N
MW512.69 g/mol
LogP5.60
Rot. Bonds2

About [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate (PubChem CID 11329715) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate
PubChem CID11329715
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate
SMILESCC(=O)O[C@@H]1C=C2C=C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1
InChIInChI=1S/C31H44O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)15-25-23-8-7-21-13-22(35-19(3)32)14-27(36-20(4)33)30(21,6)24(23)10-11-29(25,28)5/h7-8,13,17-18,22-28H,9-12,14-16H2,1-6H3/t17-,18+,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1
InChIKeyITCVTPVHCMSHOW-HWVGXWOMSA-N
XLogP5.60
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate with MolForge

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Related Compounds

[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,19R)-19-hydroperoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-16-yl] acetate
CID 100917921
[(1R,2R,4R,5'S,6R,7R,8S,9S,12R,13R,16S,18R,19S)-19-acetyloxy-18-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 125033307
[(1S,2S,4R,5'R,6S,7S,8R,9S,12S,13R,16S,18R)-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99732900
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 5351482
[(1R,2S,4S,5'R,6R,7R,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 99568040
[(4S,6R,9S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 160922806
[(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
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 54581895
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R)-16-acetyloxy-18-hydroxy-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15-yl] acetate
CID 95371635
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R)-18-bromo-5',7,9,13-tetramethyl-19-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 11497666
16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-ene-6,2'-oxane]-20-one
CID 163023184
actinium;(9S,13R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-20-one
CID 59959979

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate?
The IUPAC name of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate (CID 11329715) is [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate.
What is the SMILES notation for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate?
The canonical SMILES for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate is CC(=O)O[C@@H]1C=C2C=C[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate?
The InChIKey is ITCVTPVHCMSHOW-HWVGXWOMSA-N. The full InChI is InChI=1S/C31H44O6/c1-17-9-12-31(34-16-17)18(2)28-26(37-31)15-25-23-8-7-21-13-22(35-19(3)32)14-27(36-20(4)33)30(21,6)24(23)10-11-29(25,28)5/h7-8,13,17-18,22-28H,9-12,14-16H2,1-6H3/t17-,18+,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-/m1/s1.
What are the key properties of [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate?
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate has a molecular weight of 512.69 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14S,16S)-14-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-17,19-diene-6,2'-oxane]-16-yl] acetate is sourced from PubChem (CID 11329715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).