18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

C26H36O6 — CID 101288136

IUPAC18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C24OC(C)(C)OC14)C1C(CC3C)C1(C)CO
InChIInChI=1S/C26H36O6/c1-13-10-25-14(2)8-17-18(24(17,7)12-27)16(19(25)28)9-15-11-29-22(3,4)31-21(15)26(25)20(13)30-23(5,6)32-26/h9-10,14,16-18,20-21,27H,8,11-12H2,1-7H3
InChIKeyLLTMKPJDDPQUQE-UHFFFAOYSA-N
MW444.57 g/mol
LogP3.38
Rot. Bonds1

About 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (PubChem CID 101288136) has the molecular formula C26H36O6 and a molecular weight of 444.57 g/mol. Its IUPAC name is 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one.

Molecular Properties

Compound Name18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
PubChem CID101288136
Molecular FormulaC26H36O6
Molecular Weight444.57 g/mol
Exact Mass444.25
IUPAC Name18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
SMILESCC1=CC23C(=O)C(C=C4COC(C)(C)OC4C24OC(C)(C)OC14)C1C(CC3C)C1(C)CO
InChIInChI=1S/C26H36O6/c1-13-10-25-14(2)8-17-18(24(17,7)12-27)16(19(25)28)9-15-11-29-22(3,4)31-21(15)26(25)20(13)30-23(5,6)32-26/h9-10,14,16-18,20-21,27H,8,11-12H2,1-7H3
InChIKeyLLTMKPJDDPQUQE-UHFFFAOYSA-N
XLogP3.38
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
The IUPAC name of 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (CID 101288136) is 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one.
What is the SMILES notation for 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
The canonical SMILES for 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one is CC1=CC23C(=O)C(C=C4COC(C)(C)OC4C24OC(C)(C)OC14)C1C(CC3C)C1(C)CO.
What is the InChIKey of 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
The InChIKey is LLTMKPJDDPQUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O6/c1-13-10-25-14(2)8-17-18(24(17,7)12-27)16(19(25)28)9-15-11-29-22(3,4)31-21(15)26(25)20(13)30-23(5,6)32-26/h9-10,14,16-18,20-21,27H,8,11-12H2,1-7H3.
What are the key properties of 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one has a molecular weight of 444.57 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(hydroxymethyl)-3,6,6,11,11,18,21-heptamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one is sourced from PubChem (CID 101288136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).