4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

C31H52O9Si — CID 123983314

IUPAC4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCC[Si](CC)(CC)OC(COC)C1OC(=O)C(COC)C2C=CC3C4OC2(C(C)=CC1C)C3C(O)C(COC)C4O
InChIInChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3
InChIKeyCRLXUFILRXFADZ-UHFFFAOYSA-N
MW596.83 g/mol
LogP3.35
Rot. Bonds12

About 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one

4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (PubChem CID 123983314) has the molecular formula C31H52O9Si and a molecular weight of 596.83 g/mol. Its IUPAC name is 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.

Molecular Properties

Compound Name4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
PubChem CID123983314
Molecular FormulaC31H52O9Si
Molecular Weight596.83 g/mol
Exact Mass596.34
IUPAC Name4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one
SMILESCC[Si](CC)(CC)OC(COC)C1OC(=O)C(COC)C2C=CC3C4OC2(C(C)=CC1C)C3C(O)C(COC)C4O
InChIInChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3
InChIKeyCRLXUFILRXFADZ-UHFFFAOYSA-N
XLogP3.35
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The IUPAC name of 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one (CID 123983314) is 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one.
What is the SMILES notation for 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The canonical SMILES for 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is CC[Si](CC)(CC)OC(COC)C1OC(=O)C(COC)C2C=CC3C4OC2(C(C)=CC1C)C3C(O)C(COC)C4O.
What is the InChIKey of 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
The InChIKey is CRLXUFILRXFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O9Si/c1-9-41(10-2,11-3)40-24(17-37-8)28-18(4)14-19(5)31-23(21(15-35-6)30(34)38-28)13-12-20-25(31)26(32)22(16-36-7)27(33)29(20)39-31/h12-14,18,20-29,32-33H,9-11,15-17H2,1-8H3.
What are the key properties of 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one?
4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one has a molecular weight of 596.83 g/mol, XLogP of 3.35, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5,12-bis(methoxymethyl)-15-(2-methoxy-1-triethylsilyloxyethyl)-16,18-dimethyl-2,14-dioxatetracyclo[9.7.0.01,7.03,8]octadeca-9,17-dien-13-one is sourced from PubChem (CID 123983314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).