(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

C26H36O5 — CID 102004829

IUPAC(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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)O[C@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H36O5/c1-13-11-25-14(2)9-17-18(22(17,3)4)16(19(25)27)10-15-12-28-23(5,6)30-21(15)26(25)20(13)29-24(7,8)31-26/h10-11,14,16-18,20-21H,9,12H2,1-8H3/t14-,16?,17-,18+,20+,21-,25?,26-/m1/s1
InChIKeyJOKBBQPBIIZMJV-OAWSJXCJSA-N
MW428.57 g/mol
LogP4.41
Rot. Bonds

About (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (PubChem CID 102004829) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 Name(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
PubChem CID102004829
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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)O[C@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C26H36O5/c1-13-11-25-14(2)9-17-18(22(17,3)4)16(19(25)27)10-15-12-28-23(5,6)30-21(15)26(25)20(13)29-24(7,8)31-26/h10-11,14,16-18,20-21H,9,12H2,1-8H3/t14-,16?,17-,18+,20+,21-,25?,26-/m1/s1
InChIKeyJOKBBQPBIIZMJV-OAWSJXCJSA-N
XLogP4.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (CID 102004829) is (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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)O[C@H]4[C@@]24OC(C)(C)O[C@@H]14)[C@H]1[C@@H](C[C@H]3C)C1(C)C.
What is the InChIKey of (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 JOKBBQPBIIZMJV-OAWSJXCJSA-N. The full InChI is InChI=1S/C26H36O5/c1-13-11-25-14(2)9-17-18(22(17,3)4)16(19(25)27)10-15-12-28-23(5,6)30-21(15)26(25)20(13)29-24(7,8)31-26/h10-11,14,16-18,20-21H,9,12H2,1-8H3/t14-,16?,17-,18+,20+,21-,25?,26-/m1/s1.
What are the key properties of (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
(4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 428.57 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8R,9R,17R,19R,21R)-3,6,6,11,11,18,18,21-octamethyl-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 102004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).