[(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

C33H42O8 — CID 146573636

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@H]2C(OC(=O)Cc3ccccc3)[C@@H](C)CC2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13O[C@H]3C)C2(C)C
InChIInChI=1S/C33H42O8/c1-18-15-25-24(31(25,6)7)13-14-32(20(3)40-32)30(38-21(4)34)27-28(39-26(36)16-23-11-9-8-10-12-23)19(2)17-33(27,29(18)37)41-22(5)35/h8-12,15,19-20,24-25,27-28,30H,13-14,16-17H2,1-7H3/b18-15+/t19-,20-,24-,25+,27+,28?,30+,32+,33?/m0/s1
InChIKeyHBKXNNYFUOVKOQ-QPMQPTLZSA-N
MW566.69 g/mol
LogP4.77
Rot. Bonds5

About [(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

[(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 (PubChem CID 146573636) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID146573636
Molecular FormulaC33H42O8
Molecular Weight566.69 g/mol
Exact Mass566.29
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@H]2C(OC(=O)Cc3ccccc3)[C@@H](C)CC2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13O[C@H]3C)C2(C)C
InChIInChI=1S/C33H42O8/c1-18-15-25-24(31(25,6)7)13-14-32(20(3)40-32)30(38-21(4)34)27-28(39-26(36)16-23-11-9-8-10-12-23)19(2)17-33(27,29(18)37)41-22(5)35/h8-12,15,19-20,24-25,27-28,30H,13-14,16-17H2,1-7H3/b18-15+/t19-,20-,24-,25+,27+,28?,30+,32+,33?/m0/s1
InChIKeyHBKXNNYFUOVKOQ-QPMQPTLZSA-N
XLogP4.77
TPSA108.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@H]2C(OC(=O)Cc3ccccc3)[C@@H](C)CC2(OC(C)=O)C(=O)/C(C)=C/[C@@H]2[C@H](CC[C@]13O[C@H]3C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is HBKXNNYFUOVKOQ-QPMQPTLZSA-N. The full InChI is InChI=1S/C33H42O8/c1-18-15-25-24(31(25,6)7)13-14-32(20(3)40-32)30(38-21(4)34)27-28(39-26(36)16-23-11-9-8-10-12-23)19(2)17-33(27,29(18)37)41-22(5)35/h8-12,15,19-20,24-25,27-28,30H,13-14,16-17H2,1-7H3/b18-15+/t19-,20-,24-,25+,27+,28?,30+,32+,33?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 566.69 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 146573636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).