(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde

C25H30O5 — CID 100953827

IUPAC(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
SMILESCC(C)=CC[C@@H]1C(C)=CC[C@@]2(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C(=O)[C@@H]12
InChIInChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/t15-,20-,25-/m1/s1
InChIKeyFMJIKKXSIVRJGO-LVJZWUNYSA-N
MW410.51 g/mol
LogP5.36
Rot. Bonds4

About (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde

(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde (PubChem CID 100953827) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde.

Molecular Properties

Compound Name(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
PubChem CID100953827
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
SMILESCC(C)=CC[C@@H]1C(C)=CC[C@@]2(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C(=O)[C@@H]12
InChIInChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/t15-,20-,25-/m1/s1
InChIKeyFMJIKKXSIVRJGO-LVJZWUNYSA-N
XLogP5.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

(8S,8aR,10aS)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
CID 20841998
(8S,8aR,10aS)-2-hydroxy-3-methoxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
CID 162871738
(8aS,10aR)-2,3-dihydroxy-10a-methyl-6-(4-methylpent-3-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde
CID 22213978
7-(6,7-dihydroxy-1,4-dioxo-5-propan-2-ylnaphthalen-2-yl)-2,3-dihydroxy-6,6-dimethyl-5,8-dioxo-4-propan-2-yl-7H-naphthalene-1-carbaldehyde
CID 162459086
2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohex-2-ene-1-carbaldehyde
CID 550356
2,5,5-trimethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 68579151
1,4-dimethyl-5-(3-methylbut-2-enyl)cyclohex-3-ene-1-carboxylic acid
CID 23138081
7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde;propane
CID 142615425
5-(3,7-dimethylocta-2,6-dienyl)-4,6-dimethylcyclohex-3-ene-1-carbaldehyde
CID 123941390
bis(cyclododecanone);7-(8-formyl-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 139058907
2,3,5-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
CID 152597164
2-methyl-5-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 67152484

Frequently Asked Questions

What is the IUPAC name of (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?
The IUPAC name of (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde (CID 100953827) is (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde.
What is the SMILES notation for (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?
The canonical SMILES for (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde is CC(C)=CC[C@@H]1C(C)=CC[C@@]2(C)C(=O)c3c(c(C=O)c(O)c(O)c3C(C)C)C(=O)[C@@H]12.
What is the InChIKey of (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?
The InChIKey is FMJIKKXSIVRJGO-LVJZWUNYSA-N. The full InChI is InChI=1S/C25H30O5/c1-12(2)7-8-15-14(5)9-10-25(6)20(15)22(28)18-16(11-26)21(27)23(29)17(13(3)4)19(18)24(25)30/h7,9,11,13,15,20,27,29H,8,10H2,1-6H3/t15-,20-,25-/m1/s1.
What are the key properties of (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde?
(8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde has a molecular weight of 410.51 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,8aS,10aR)-2,3-dihydroxy-7,10a-dimethyl-8-(3-methylbut-2-enyl)-9,10-dioxo-4-propan-2-yl-8,8a-dihydro-5H-anthracene-1-carbaldehyde is sourced from PubChem (CID 100953827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).