[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate

C32H50O7 — CID 56841535

IUPAC[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate
SMILESCCCCCC(=O)OC1[C@H]2[C@@H](OC(=O)CCCCC)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C
InChIInChI=1S/C32H50O7/c1-7-9-11-13-24(33)38-27-21(4)18-32(36)26(27)29(39-25(34)14-12-10-8-2)31(19-37-31)16-15-22-23(30(22,5)6)17-20(3)28(32)35/h17,21-23,26-27,29,36H,7-16,18-19H2,1-6H3/b20-17-/t21-,22-,23+,26+,27-,29?,31+,32+/m0/s1
InChIKeyJHLROCVASABBRC-PJKJILQDSA-N
MW546.75 g/mol
LogP5.71
Rot. Bonds10

About [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate

[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate (PubChem CID 56841535) has the molecular formula C32H50O7 and a molecular weight of 546.75 g/mol. Its IUPAC name is [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate.

Molecular Properties

Compound Name[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate
PubChem CID56841535
Molecular FormulaC32H50O7
Molecular Weight546.75 g/mol
Exact Mass546.36
IUPAC Name[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate
SMILESCCCCCC(=O)OC1[C@H]2[C@@H](OC(=O)CCCCC)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C
InChIInChI=1S/C32H50O7/c1-7-9-11-13-24(33)38-27-21(4)18-32(36)26(27)29(39-25(34)14-12-10-8-2)31(19-37-31)16-15-22-23(30(22,5)6)17-20(3)28(32)35/h17,21-23,26-27,29,36H,7-16,18-19H2,1-6H3/b20-17-/t21-,22-,23+,26+,27-,29?,31+,32+/m0/s1
InChIKeyJHLROCVASABBRC-PJKJILQDSA-N
XLogP5.71
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.75
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate with MolForge

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Related Compounds

[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(2-ethylhexanoyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-ethylhexanoate
CID 118720685
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-11'-(furan-2-carbonyloxy)-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] furan-2-carboxylate
CID 122187819
(1'R,2R,3'E,5'R,7'S,11'S,12'R,13'S,14'S)-1',11',13'-trihydroxy-3',6',6',14'-tetramethylspiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-2'-one
CID 15225985
[(1'R,2S,3'E,5'R,7'S,11'R,12'R,13'S,14'S)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 11238221
[(1'R,2R,3'E,5'R,7'S,11'R,12'S,13'R,14'R)-1',11'-diacetyloxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 125182886
[(1R,2R,4R,7S,9R,10E,13R,15S,16S)-13-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-16-yl] benzoate
CID 53355692
(1R,3E,5R,7S,10Z,12S,13S,14S)-1,13-dihydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-dien-2-one
CID 71561554
[(2R,3S,3'E,5'R,7'S,11'R,12'R,14'S)-1',11'-diacetyloxy-3,3',6',6',14'-pentamethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] 2-phenylacetate
CID 146573636
(1R,3E,11S,13S,14S)-1,11,13-trihydroxy-3,6,6,14-tetramethyl-10-methylidenetricyclo[10.3.0.05,7]pentadec-3-en-2-one
CID 118701516
[(3aR,6aS,8S,9R,10S,10bR)-8-hexanoyloxy-3a-hydroxy-5-(hydroxymethyl)-2,7,7,8,10-pentamethyl-3-oxo-4,6a,9,10,10a,10b-hexahydrobenzo[e]azulen-9-yl] hexanoate
CID 154972147
[(1S,2R,6R,10S,11S,13R,14R)-6-hydroxy-8-(hydroxymethyl)-4,12,12-trimethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tetradecanoate
CID 100999001
[(1R,2R,4R,7S,9R,10E,13R,15R,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 163035949

Frequently Asked Questions

What is the IUPAC name of [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate?
The IUPAC name of [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate (CID 56841535) is [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate.
What is the SMILES notation for [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate?
The canonical SMILES for [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate is CCCCCC(=O)OC1[C@H]2[C@@H](OC(=O)CCCCC)[C@@H](C)C[C@]2(O)C(=O)/C(C)=C\[C@@H]2[C@H](CC[C@@]13CO3)C2(C)C.
What is the InChIKey of [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate?
The InChIKey is JHLROCVASABBRC-PJKJILQDSA-N. The full InChI is InChI=1S/C32H50O7/c1-7-9-11-13-24(33)38-27-21(4)18-32(36)26(27)29(39-25(34)14-12-10-8-2)31(19-37-31)16-15-22-23(30(22,5)6)17-20(3)28(32)35/h17,21-23,26-27,29,36H,7-16,18-19H2,1-6H3/b20-17-/t21-,22-,23+,26+,27-,29?,31+,32+/m0/s1.
What are the key properties of [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate?
[(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate has a molecular weight of 546.75 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2R,3'Z,5'R,7'S,12'R,13'S,14'S)-11'-hexanoyloxy-1'-hydroxy-3',6',6',14'-tetramethyl-2'-oxospiro[oxirane-2,10'-tricyclo[10.3.0.05,7]pentadec-3-ene]-13'-yl] hexanoate is sourced from PubChem (CID 56841535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).