(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

C25H30O5 — CID 22213978

IUPAC(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
SMILESCC(C)=CCCC1=CC[C@@H]2C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)[C@]2(C)C1
InChIInChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/t17-,25-/m1/s1
InChIKeyYCZAHJSVHOSXPX-CRICUBBOSA-N
MW410.51 g/mol
LogP5.50
Rot. Bonds5

About (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

(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 (PubChem CID 22213978) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22213978
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(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
SMILESCC(C)=CCCC1=CC[C@@H]2C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)[C@]2(C)C1
InChIInChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/t17-,25-/m1/s1
InChIKeyYCZAHJSVHOSXPX-CRICUBBOSA-N
XLogP5.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.50
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'}

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Related Compounds

(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
(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
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
(4aS)-6-(4-methylpent-3-enyl)-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 118312408
[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl] formate
CID 175053565
2-methyl-1-[4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]but-3-en-1-one
CID 70617790
(4aS,8aR)-6-(4-methylpent-3-enyl)-1-nitroso-1,2,3,4,4a,5,8,8a-octahydronaphthalene
CID 91058261
bis((4aS,9aR)-5-hydroxy-2,9a-dimethyl-4,4a-dihydro-1H-anthracene-9,10-dione);bis(propan-2-ol);titanium
CID 11456643
9-[(1S,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-3-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-2,4,8,10-tetraoxaspiro[5.5]undecane
CID 25317595
5-(4-methylpent-3-enyl)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
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2-[1-methyl-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]ethanol
CID 71323597

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCCC1=CC[C@@H]2C(=O)c3c(C=O)c(O)c(O)c(C(C)C)c3C(=O)[C@]2(C)C1.
What is the InChIKey of (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?
The InChIKey is YCZAHJSVHOSXPX-CRICUBBOSA-N. The full InChI is InChI=1S/C25H30O5/c1-13(2)7-6-8-15-9-10-17-22(28)19-16(12-26)21(27)23(29)18(14(3)4)20(19)24(30)25(17,5)11-15/h7,9,12,14,17,27,29H,6,8,10-11H2,1-5H3/t17-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 410.51 g/mol, XLogP of 5.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22213978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).