(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

C20H30O5 — CID 15225985

IUPAC(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
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1
InChIKeyVEFQDSXSELSHMX-ZSZNEMJYSA-N
MW350.46 g/mol
LogP1.45
Rot. Bonds

About (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

(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 (PubChem CID 15225985) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15225985
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(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
SMILESC/C1=C\[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1
InChIKeyVEFQDSXSELSHMX-ZSZNEMJYSA-N
XLogP1.45
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
[(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
[(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,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
(1R,2S,4S,7S,9R,10E,13R,15R,16R)-13,15,16-trihydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-12-one
CID 162934870
[(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
(16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl) benzoate
CID 75053672
[(1R,2R,4R,7S,9R,10Z,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate
CID 162818484
1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 163033582
(3Z,10Z)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione
CID 121463173
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C.
What is the InChIKey of (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?
The InChIKey is VEFQDSXSELSHMX-ZSZNEMJYSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-7-13-12(18(13,3)4)5-6-19(9-25-19)17(23)14-15(21)11(2)8-20(14,24)16(10)22/h7,11-15,17,21,23-24H,5-6,8-9H2,1-4H3/b10-7+/t11-,12-,13+,14+,15-,17-,19+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.46 g/mol, XLogP of 1.45, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15225985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).