6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one

C35H52O3 — CID 162853437

IUPAC6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C4(CC5CC4(C)C4=C5C(C)CCC5C(C(C)C)C(O)CC5(C)C4)C3CC12
InChIInChI=1S/C35H52O3/c1-19(2)29-23-11-10-21(4)30-22-14-34(7,26(30)16-33(23,6)17-27(29)36)35(15-22)25-13-24-20(3)9-8-12-32(24,5)18-28(25)38-31(35)37/h9,19,21-25,27-29,36H,8,10-18H2,1-7H3
InChIKeyHIWMYGWPPTZIGR-UHFFFAOYSA-N
MW520.80 g/mol
LogP7.88
Rot. Bonds1

About 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one

6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one (PubChem CID 162853437) has the molecular formula C35H52O3 and a molecular weight of 520.80 g/mol. Its IUPAC name is 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one.

Molecular Properties

Compound Name6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one
PubChem CID162853437
Molecular FormulaC35H52O3
Molecular Weight520.80 g/mol
Exact Mass520.39
IUPAC Name6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one
SMILESCC1=CCCC2(C)CC3OC(=O)C4(CC5CC4(C)C4=C5C(C)CCC5C(C(C)C)C(O)CC5(C)C4)C3CC12
InChIInChI=1S/C35H52O3/c1-19(2)29-23-11-10-21(4)30-22-14-34(7,26(30)16-33(23,6)17-27(29)36)35(15-22)25-13-24-20(3)9-8-12-32(24,5)18-28(25)38-31(35)37/h9,19,21-25,27-29,36H,8,10-18H2,1-7H3
InChIKeyHIWMYGWPPTZIGR-UHFFFAOYSA-N
XLogP7.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.80
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one with MolForge

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Related Compounds

(1'R,3S,3aR,4'R,4aS,6R,8S,8'S,8aR,9aR,10'S,12'R)-6,8-dihydroxy-1',8a,10'-trimethyl-5,5'-dimethylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
CID 171357824
(1S,1'R,3aS,4'R,5aS,8R,8'S,8aR,9aR,10'S,12'R)-8-hydroxy-1',5,8,10'-tetramethyl-5'-methylidenespiro[5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-1,14'-7-oxatetracyclo[10.2.1.02,11.04,8]pentadec-2(11)-ene]-2,6'-dione
CID 132933762
(2S,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydronaphthalen-1-one
CID 71587143
(2'R,3aR,4aS,8aR,9aR)-2',8a-dimethyl-5-methylidenespiro[3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 11108081
(1S,2R,4aR,8aR)-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-ol
CID 101006297
(3aR,8aR,9aR)-5-(hydroxymethyl)-8a-methylspiro[4,4a,5,6,7,8,9,9a-octahydro-3aH-benzo[f][1]benzofuran-3,1'-cyclopropane]-2-one
CID 10400596
(4aS,8aR)-4a,8-dimethyl-1,3,4,5,6,8a-hexahydronaphthalen-2-one
CID 129409996
3,4-dihydroxy-7,11,14-trimethyl-2-methylidene-17-propan-2-yl-6-oxatetracyclo[10.7.0.03,8.014,18]nonadec-10-ene-5,16-dione
CID 70209861
(3aR,6R,7aR)-3-chloro-3,6-dimethyl-3a,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 126687330
(1R,2S,4S,7E,11S)-4,8-dimethyl-12-methylidene-14-oxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 130312235
2-(4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14706940
2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-ol;methane
CID 157399414

Frequently Asked Questions

What is the IUPAC name of 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one?
The IUPAC name of 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one (CID 162853437) is 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one.
What is the SMILES notation for 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one?
The canonical SMILES for 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one is CC1=CCCC2(C)CC3OC(=O)C4(CC5CC4(C)C4=C5C(C)CCC5C(C(C)C)C(O)CC5(C)C4)C3CC12.
What is the InChIKey of 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one?
The InChIKey is HIWMYGWPPTZIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O3/c1-19(2)29-23-11-10-21(4)30-22-14-34(7,26(30)16-33(23,6)17-27(29)36)35(15-22)25-13-24-20(3)9-8-12-32(24,5)18-28(25)38-31(35)37/h9,19,21-25,27-29,36H,8,10-18H2,1-7H3.
What are the key properties of 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one?
6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one has a molecular weight of 520.80 g/mol, XLogP of 7.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-hydroxy-1',4',5,8a,11'-pentamethyl-7'-propan-2-ylspiro[4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,15'-tetracyclo[11.2.1.02,12.04,8]hexadec-2(12)-ene]-2-one is sourced from PubChem (CID 162853437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).