(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

C22H28O7 — CID 88576283

IUPAC(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(O)O[C@H]4[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C22H28O7/c1-9-7-21-10(2)5-13-14(20(13,3)4)12(15(21)23)6-11-8-26-18(24)28-17(11)22(21)16(9)27-19(25)29-22/h6-7,10,12-14,16-19,24-25H,5,8H2,1-4H3/t10-,12+,13?,14?,16+,17-,18?,19?,21+,22-/m1/s1
InChIKeyWWDRNPXAOBIBPF-LWAMAOMVSA-N
MW404.46 g/mol
LogP1.49
Rot. Bonds

About (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one

(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (PubChem CID 88576283) has the molecular formula C22H28O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
PubChem CID88576283
Molecular FormulaC22H28O7
Molecular Weight404.46 g/mol
Exact Mass404.18
IUPAC Name(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one
SMILESCC1=C[C@]23C(=O)[C@@H](C=C4COC(O)O[C@H]4[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C
InChIInChI=1S/C22H28O7/c1-9-7-21-10(2)5-13-14(20(13,3)4)12(15(21)23)6-11-8-26-18(24)28-17(11)22(21)16(9)27-19(25)29-22/h6-7,10,12-14,16-19,24-25H,5,8H2,1-4H3/t10-,12+,13?,14?,16+,17-,18?,19?,21+,22-/m1/s1
InChIKeyWWDRNPXAOBIBPF-LWAMAOMVSA-N
XLogP1.49
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one (CID 88576283) is (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one is CC1=C[C@]23C(=O)[C@@H](C=C4COC(O)O[C@H]4[C@@]24OC(O)O[C@@H]14)C1C(C[C@H]3C)C1(C)C.
What is the InChIKey of (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 WWDRNPXAOBIBPF-LWAMAOMVSA-N. The full InChI is InChI=1S/C22H28O7/c1-9-7-21-10(2)5-13-14(20(13,3)4)12(15(21)23)6-11-8-26-18(24)28-17(11)22(21)16(9)27-19(25)29-22/h6-7,10,12-14,16-19,24-25H,5,8H2,1-4H3/t10-,12+,13?,14?,16+,17-,18?,19?,21+,22-/m1/s1.
What are the key properties of (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-5,7,10,12-tetraoxahexacyclo[14.5.1.01,8.04,8.09,14.017,19]docosa-2,14-dien-22-one?
(1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 404.46 g/mol, XLogP of 1.49, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9R,16S,21R)-6,11-dihydroxy-3,18,18,21-tetramethyl-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 88576283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).