(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one

C24H34O6 — CID 56649386

IUPAC(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
SMILESC[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O
InChIInChI=1S/C24H34O6/c1-18-11-5-2-9-15-22-24(28)21(26)17-20(30-22)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t18-,19-,20+,21-,22+,24-/m1/s1
InChIKeyCTOADWSMRKKIPA-JHQSNJFJSA-N
MW418.53 g/mol
LogP2.90
Rot. Bonds

About (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one

(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one (PubChem CID 56649386) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one.

Molecular Properties

Compound Name(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
PubChem CID56649386
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one
SMILESC[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O
InChIInChI=1S/C24H34O6/c1-18-11-5-2-9-15-22-24(28)21(26)17-20(30-22)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t18-,19-,20+,21-,22+,24-/m1/s1
InChIKeyCTOADWSMRKKIPA-JHQSNJFJSA-N
XLogP2.90
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The IUPAC name of (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one (CID 56649386) is (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one.
What is the SMILES notation for (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The canonical SMILES for (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one is C[C@@H]1CCC/C=C\[C@@H]2O[C@@H](C/C=C\C=C\[C@@H](O)C/C=C/C=C\C(=O)O1)C[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
The InChIKey is CTOADWSMRKKIPA-JHQSNJFJSA-N. The full InChI is InChI=1S/C24H34O6/c1-18-11-5-2-9-15-22-24(28)21(26)17-20(30-22)14-8-3-6-12-19(25)13-7-4-10-16-23(27)29-18/h3-4,6-10,12,15-16,18-22,24-26,28H,2,5,11,13-14,17H2,1H3/b7-4+,8-3-,12-6+,15-9-,16-10-/t18-,19-,20+,21-,22+,24-/m1/s1.
What are the key properties of (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one?
(1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one has a molecular weight of 418.53 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,7R,10Z,12E,15S,16E,18Z,21S,23R,24R)-15,23,24-trihydroxy-7-methyl-8,25-dioxabicyclo[19.3.1]pentacosa-2,10,12,16,18-pentaen-9-one is sourced from PubChem (CID 56649386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).