(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene

C42H36O6 — CID 139084692

IUPAC(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene
SMILESCOc1cccc2c1[C@]1(C=CC2=O)c2cc(OC)c3cccc(OC)c3c2-c2cc(OC)c3cccc(OC)c3c21.Cc1ccccc1
InChIInChI=1S/C35H28O6.C7H8/c1-37-25-12-7-10-20-29(41-5)18-23-30(31(20)25)22-17-28(40-4)21-11-8-13-26(38-2)32(21)34(22)35(23)16-15-24(36)19-9-6-14-27(39-3)33(19)35;1-7-5-3-2-4-6-7/h6-18H,1-5H3;2-6H,1H3/t35-;/m0./s1
InChIKeyWMCPXYIYWKDOGG-XLQCLRHOSA-N
MW636.74 g/mol
LogP9.10
Rot. Bonds5

About (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene

(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene (PubChem CID 139084692) has the molecular formula C42H36O6 and a molecular weight of 636.74 g/mol. Its IUPAC name is (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene.

Molecular Properties

Compound Name(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene
PubChem CID139084692
Molecular FormulaC42H36O6
Molecular Weight636.74 g/mol
Exact Mass636.25
IUPAC Name(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene
SMILESCOc1cccc2c1[C@]1(C=CC2=O)c2cc(OC)c3cccc(OC)c3c2-c2cc(OC)c3cccc(OC)c3c21.Cc1ccccc1
InChIInChI=1S/C35H28O6.C7H8/c1-37-25-12-7-10-20-29(41-5)18-23-30(31(20)25)22-17-28(40-4)21-11-8-13-26(38-2)32(21)34(22)35(23)16-15-24(36)19-9-6-14-27(39-3)33(19)35;1-7-5-3-2-4-6-7/h6-18H,1-5H3;2-6H,1H3/t35-;/m0./s1
InChIKeyWMCPXYIYWKDOGG-XLQCLRHOSA-N
XLogP9.10
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene?
The IUPAC name of (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene (CID 139084692) is (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene.
What is the SMILES notation for (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene?
The canonical SMILES for (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene is COc1cccc2c1[C@]1(C=CC2=O)c2cc(OC)c3cccc(OC)c3c2-c2cc(OC)c3cccc(OC)c3c21.Cc1ccccc1.
What is the InChIKey of (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene?
The InChIKey is WMCPXYIYWKDOGG-XLQCLRHOSA-N. The full InChI is InChI=1S/C35H28O6.C7H8/c1-37-25-12-7-10-20-29(41-5)18-23-30(31(20)25)22-17-28(40-4)21-11-8-13-26(38-2)32(21)34(22)35(23)16-15-24(36)19-9-6-14-27(39-3)33(19)35;1-7-5-3-2-4-6-7/h6-18H,1-5H3;2-6H,1H3/t35-;/m0./s1.
What are the key properties of (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene?
(4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene has a molecular weight of 636.74 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4',5,9',15',20'-pentamethoxyspiro[naphthalene-4,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene]-1-one;toluene is sourced from PubChem (CID 139084692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).