1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione

C30H42O6 — CID 163033179

IUPAC1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
SMILESCC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC2CC1(O)OC2(C)C
InChIInChI=1S/C30H42O6/c1-15-23-19(35-22-14-30(15,34)36-26(22,4)5)12-27(6)20-10-9-16-17(11-18(31)24(33)25(16,2)3)29(20,8)21(32)13-28(23,27)7/h9,11,15,17,19-20,22-23,31,34H,10,12-14H2,1-8H3
InChIKeyUXHIHAAQDJTLES-UHFFFAOYSA-N
MW498.66 g/mol
LogP4.90
Rot. Bonds

About 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione

1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione (PubChem CID 163033179) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione.

Molecular Properties

Compound Name1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
PubChem CID163033179
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione
SMILESCC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC2CC1(O)OC2(C)C
InChIInChI=1S/C30H42O6/c1-15-23-19(35-22-14-30(15,34)36-26(22,4)5)12-27(6)20-10-9-16-17(11-18(31)24(33)25(16,2)3)29(20,8)21(32)13-28(23,27)7/h9,11,15,17,19-20,22-23,31,34H,10,12-14H2,1-8H3
InChIKeyUXHIHAAQDJTLES-UHFFFAOYSA-N
XLogP4.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The IUPAC name of 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione (CID 163033179) is 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione.
What is the SMILES notation for 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The canonical SMILES for 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione is CC1C2C(CC3(C)C4CC=C5C(C=C(O)C(=O)C5(C)C)C4(C)C(=O)CC23C)OC2CC1(O)OC2(C)C.
What is the InChIKey of 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
The InChIKey is UXHIHAAQDJTLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O6/c1-15-23-19(35-22-14-30(15,34)36-26(22,4)5)12-27(6)20-10-9-16-17(11-18(31)24(33)25(16,2)3)29(20,8)21(32)13-28(23,27)7/h9,11,15,17,19-20,22-23,31,34H,10,12-14H2,1-8H3.
What are the key properties of 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione?
1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione has a molecular weight of 498.66 g/mol, XLogP of 4.90, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dihydroxy-2,4,7,12,12,17,22,22-octamethyl-20,23-dioxahexacyclo[19.2.1.03,19.04,17.07,16.08,13]tetracosa-9,13-diene-6,11-dione is sourced from PubChem (CID 163033179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).