(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one

C24H34O8 — CID 102251949

IUPAC(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one
SMILESCCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@@H](C)C[C@H](O)/C=C\[C@@H](O)CC/C=C/2
InChIInChI=1S/C24H34O8/c1-4-28-15-30-21-13-18-8-6-7-9-19(25)10-11-20(26)12-17(3)32-24(27)23(18)22(14-21)31-16-29-5-2/h6,8,10-11,13-14,17,19-20,25-26H,4-5,7,9,12,15-16H2,1-3H3/b8-6+,11-10-/t17-,19-,20+/m0/s1
InChIKeyYBXBFCNCMJQTBL-BXZBVINWSA-N
MW450.53 g/mol
LogP3.45
Rot. Bonds8

About (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one

(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one (PubChem CID 102251949) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one.

Molecular Properties

Compound Name(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one
PubChem CID102251949
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one
SMILESCCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@@H](C)C[C@H](O)/C=C\[C@@H](O)CC/C=C/2
InChIInChI=1S/C24H34O8/c1-4-28-15-30-21-13-18-8-6-7-9-19(25)10-11-20(26)12-17(3)32-24(27)23(18)22(14-21)31-16-29-5-2/h6,8,10-11,13-14,17,19-20,25-26H,4-5,7,9,12,15-16H2,1-3H3/b8-6+,11-10-/t17-,19-,20+/m0/s1
InChIKeyYBXBFCNCMJQTBL-BXZBVINWSA-N
XLogP3.45
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one?
The IUPAC name of (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one (CID 102251949) is (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one.
What is the SMILES notation for (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one?
The canonical SMILES for (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one is CCOCOc1cc2c(c(OCOCC)c1)C(=O)O[C@@H](C)C[C@H](O)/C=C\[C@@H](O)CC/C=C/2.
What is the InChIKey of (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one?
The InChIKey is YBXBFCNCMJQTBL-BXZBVINWSA-N. The full InChI is InChI=1S/C24H34O8/c1-4-28-15-30-21-13-18-8-6-7-9-19(25)10-11-20(26)12-17(3)32-24(27)23(18)22(14-21)31-16-29-5-2/h6,8,10-11,13-14,17,19-20,25-26H,4-5,7,9,12,15-16H2,1-3H3/b8-6+,11-10-/t17-,19-,20+/m0/s1.
What are the key properties of (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one?
(4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one has a molecular weight of 450.53 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S,7Z,9S,12E)-16,18-bis(ethoxymethoxy)-6,9-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),7,12,15,17-pentaen-2-one is sourced from PubChem (CID 102251949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).