[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate

C27H32O9 — CID 162961630

IUPAC[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
SMILESC=C1C23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)CC1=C(C)[C@@]2(C=CC(=O)OC2(C)C)[C@@H](OC(C)=O)C[C@]13C
InChIInChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3/t15-,18-,23+,24-,25-,26?,27-/m0/s1
InChIKeySLCHGQPSMLGFMX-MXOUIKCCSA-N
MW500.54 g/mol
LogP2.46
Rot. Bonds1

About [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate

[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate (PubChem CID 162961630) has the molecular formula C27H32O9 and a molecular weight of 500.54 g/mol. Its IUPAC name is [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate.

Molecular Properties

Compound Name[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
PubChem CID162961630
Molecular FormulaC27H32O9
Molecular Weight500.54 g/mol
Exact Mass500.20
IUPAC Name[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate
SMILESC=C1C23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)CC1=C(C)[C@@]2(C=CC(=O)OC2(C)C)[C@@H](OC(C)=O)C[C@]13C
InChIInChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3/t15-,18-,23+,24-,25-,26?,27-/m0/s1
InChIKeySLCHGQPSMLGFMX-MXOUIKCCSA-N
XLogP2.46
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate with MolForge

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Related Compounds

(1R,2S,5S,11S,12S,14R,17R,18R)-17-hydroxy-2,6,6,11,14,18-hexamethyl-21-methylidene-7,15,19-trioxapentacyclo[12.6.1.01,17.02,12.05,11]henicos-9-ene-8,16,20-trione
CID 146682198
[(1S,2R,5R,7R,8R,9S,12R,13R)-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl] acetate
CID 155543330
methyl (1'S,2'S,3R,9'R,10'R)-10'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,11'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
CID 155534636
methyl (1'R,2'R,3R,9'S,11'S)-11'-acetyl-11'-hydroxy-2,2,2',6',9'-pentamethyl-12'-methylidene-6,10'-dioxospiro[pyran-3,5'-tricyclo[7.2.1.02,7]dodec-6-ene]-1'-carboxylate
CID 129262215
[(1R,2R,3S,5R,5'S,7S,8S,9R,12S,13S)-8-acetyloxy-5'-hydroxy-2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-oxane]-3-yl] (E)-2-methylbut-2-enoate
CID 129262164
[15-acetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 162901243
[15-(2,2-dimethyl-5-oxooxolan-3-yl)-7-ethynyl-8,15-dimethyl-2-methylidene-12-oxo-4,11-dioxatetracyclo[8.5.0.03,5.03,8]pentadec-13-en-9-yl] acetate
CID 85301980
[(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
(1R,2S,5R,6R,9S,11R,12R,13R)-12-hydroxy-2,5,6,6',6',13-hexamethyl-10-methylidene-13-prop-1-en-2-ylspiro[3,14-dioxatetracyclo[9.4.1.01,5.06,11]hexadecane-9,5'-pyran]-2',4,15-trione
CID 145332895
[(1R,2S,3R,5S,6S,7S,10S,11S,14S)-11-(furan-3-yl)-6-hydroxy-2,2',2',6,10-pentamethyl-6',13-dioxospiro[12,15-dioxatetracyclo[8.5.0.01,14.02,7]pentadecane-5,3'-pyran]-3-yl] acetate
CID 162950923
[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004
(3,9-dihydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13-oxabicyclo[10.3.2]heptadeca-4,7-dien-11-yl) acetate
CID 162914436

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate?
The IUPAC name of [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate (CID 162961630) is [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate.
What is the SMILES notation for [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate?
The canonical SMILES for [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate is C=C1C23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)CC1=C(C)[C@@]2(C=CC(=O)OC2(C)C)[C@@H](OC(C)=O)C[C@]13C.
What is the InChIKey of [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate?
The InChIKey is SLCHGQPSMLGFMX-MXOUIKCCSA-N. The full InChI is InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3/t15-,18-,23+,24-,25-,26?,27-/m0/s1.
What are the key properties of [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate?
[(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate has a molecular weight of 500.54 g/mol, XLogP of 2.46, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S,9S,12S,13S)-12-hydroxy-2,2',2',6,9,13-hexamethyl-16-methylidene-6',11,15-trioxospiro[10,14-dioxatetracyclo[7.6.1.01,12.02,7]hexadec-6-ene-5,3'-pyran]-4-yl] acetate is sourced from PubChem (CID 162961630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).