(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

C24H34O6 — CID 156580406

IUPAC(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCC1CC[C@@H](O)C=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1
InChIInChI=1S/C24H34O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h2-10,12,14-15,19-23,25-28H,11,13,16-18H2,1H3/t19?,20-,21+,22+,23+/m1/s1
InChIKeyCVFXTHLJDCCOQN-TXUWIWCQSA-N
MW418.53 g/mol
LogP2.66
Rot. Bonds

About (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one

(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (PubChem CID 156580406) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.

Molecular Properties

Compound Name(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
PubChem CID156580406
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
SMILESCC1CC[C@@H](O)C=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1
InChIInChI=1S/C24H34O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h2-10,12,14-15,19-23,25-28H,11,13,16-18H2,1H3/t19?,20-,21+,22+,23+/m1/s1
InChIKeyCVFXTHLJDCCOQN-TXUWIWCQSA-N
XLogP2.66
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The IUPAC name of (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one (CID 156580406) is (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one.
What is the SMILES notation for (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The canonical SMILES for (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is CC1CC[C@@H](O)C=CC=C[C@H](O)C[C@@H](O)CC=CC=C[C@@H](O)CC=CC=CC(=O)O1.
What is the InChIKey of (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
The InChIKey is CVFXTHLJDCCOQN-TXUWIWCQSA-N. The full InChI is InChI=1S/C24H34O6/c1-19-16-17-21(26)12-8-9-14-23(28)18-22(27)13-6-2-4-10-20(25)11-5-3-7-15-24(29)30-19/h2-10,12,14-15,19-23,25-28H,11,13,16-18H2,1H3/t19?,20-,21+,22+,23+/m1/s1.
What are the key properties of (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one?
(8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one has a molecular weight of 418.53 g/mol, XLogP of 2.66, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,14S,16R,21R)-8,14,16,21-tetrahydroxy-24-methyl-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one is sourced from PubChem (CID 156580406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).