7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol

C31H42O4 — CID 24761005

IUPAC7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol
SMILESCC1(C)C=Cc2c(cc3c(c2O)-c2c(O)cc(cc2O)CCCCCCCCCCCCCC3)O1
InChIInChI=1S/C31H42O4/c1-31(2)18-17-24-27(35-31)21-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-22-19-25(32)29(26(33)20-22)28(23)30(24)34/h17-21,32-34H,3-16H2,1-2H3
InChIKeyJHECDFDAKJGRAB-UHFFFAOYSA-N
MW478.67 g/mol
LogP8.43
Rot. Bonds

About 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol

7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol (PubChem CID 24761005) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol.

Molecular Properties

Compound Name7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol
PubChem CID24761005
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol
SMILESCC1(C)C=Cc2c(cc3c(c2O)-c2c(O)cc(cc2O)CCCCCCCCCCCCCC3)O1
InChIInChI=1S/C31H42O4/c1-31(2)18-17-24-27(35-31)21-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-22-19-25(32)29(26(33)20-22)28(23)30(24)34/h17-21,32-34H,3-16H2,1-2H3
InChIKeyJHECDFDAKJGRAB-UHFFFAOYSA-N
XLogP8.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 58.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol?
The IUPAC name of 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol (CID 24761005) is 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol.
What is the SMILES notation for 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol?
The canonical SMILES for 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol is CC1(C)C=Cc2c(cc3c(c2O)-c2c(O)cc(cc2O)CCCCCCCCCCCCCC3)O1.
What is the InChIKey of 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol?
The InChIKey is JHECDFDAKJGRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-31(2)18-17-24-27(35-31)21-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-22-19-25(32)29(26(33)20-22)28(23)30(24)34/h17-21,32-34H,3-16H2,1-2H3.
What are the key properties of 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol?
7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol has a molecular weight of 478.67 g/mol, XLogP of 8.43, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol is sourced from PubChem (CID 24761005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).