5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine

C45H49NO3 — CID 139539909

IUPAC5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine
SMILESCC1CCC(C2(C)C=CC3=C(C2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4C=CCCC4)C=CC32)c2c1oc1c2C=CCN1C
InChIInChI=1S/C45H49NO3/c1-28-19-21-36(41-31-14-11-25-46(3)43(31)49-42(28)41)44(2)24-23-35-40(27-44)48-38-18-10-8-16-33(38)45(35)32-15-7-9-17-37(32)47-39-26-30(20-22-34(39)45)29-12-5-4-6-13-29/h5,7-12,14-18,20,22-24,28-30,32,34,36-37,39H,4,6,13,19,21,25-27H2,1-3H3
InChIKeyQWEOSTSIAZCCMK-UHFFFAOYSA-N
MW651.89 g/mol
LogP10.33
Rot. Bonds2

About 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine

5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine (PubChem CID 139539909) has the molecular formula C45H49NO3 and a molecular weight of 651.89 g/mol. Its IUPAC name is 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine
PubChem CID139539909
Molecular FormulaC45H49NO3
Molecular Weight651.89 g/mol
Exact Mass651.37
IUPAC Name5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine
SMILESCC1CCC(C2(C)C=CC3=C(C2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4C=CCCC4)C=CC32)c2c1oc1c2C=CCN1C
InChIInChI=1S/C45H49NO3/c1-28-19-21-36(41-31-14-11-25-46(3)43(31)49-42(28)41)44(2)24-23-35-40(27-44)48-38-18-10-8-16-33(38)45(35)32-15-7-9-17-37(32)47-39-26-30(20-22-34(39)45)29-12-5-4-6-13-29/h5,7-12,14-18,20,22-24,28-30,32,34,36-37,39H,4,6,13,19,21,25-27H2,1-3H3
InChIKeyQWEOSTSIAZCCMK-UHFFFAOYSA-N
XLogP10.33
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.89
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine (CID 139539909) is 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine is CC1CCC(C2(C)C=CC3=C(C2)Oc2ccccc2C32C3C=CC=CC3OC3CC(C4C=CCCC4)C=CC32)c2c1oc1c2C=CCN1C.
What is the InChIKey of 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine?
The InChIKey is QWEOSTSIAZCCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49NO3/c1-28-19-21-36(41-31-14-11-25-46(3)43(31)49-42(28)41)44(2)24-23-35-40(27-44)48-38-18-10-8-16-33(38)45(35)32-15-7-9-17-37(32)47-39-26-30(20-22-34(39)45)29-12-5-4-6-13-29/h5,7-12,14-18,20,22-24,28-30,32,34,36-37,39H,4,6,13,19,21,25-27H2,1-3H3.
What are the key properties of 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine?
5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine has a molecular weight of 651.89 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-cyclohex-2-en-1-yl-3'-methylspiro[3,4,4a,8a,9a,10a-hexahydroxanthene-9,9'-4H-xanthene]-3'-yl)-1,8-dimethyl-5,6,7,8-tetrahydro-2H-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 139539909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).