1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde

C23H30O5 — CID 85283357

IUPAC1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC1CC(C(C)C)=CCC1(C)O2
InChIInChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6,11-13,15,26-27H,7-10H2,1-5H3
InChIKeyUKSGQAYAOWHWML-UHFFFAOYSA-N
MW386.49 g/mol
LogP4.83
Rot. Bonds5

About 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde

1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde (PubChem CID 85283357) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde
PubChem CID85283357
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Name1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde
SMILESCC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC1CC(C(C)C)=CCC1(C)O2
InChIInChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6,11-13,15,26-27H,7-10H2,1-5H3
InChIKeyUKSGQAYAOWHWML-UHFFFAOYSA-N
XLogP4.83
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde?
The IUPAC name of 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde (CID 85283357) is 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde.
What is the SMILES notation for 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde?
The canonical SMILES for 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde is CC(C)CC(=O)c1c(O)c(C=O)c2c(c1O)CC1CC(C(C)C)=CCC1(C)O2.
What is the InChIKey of 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde?
The InChIKey is UKSGQAYAOWHWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O5/c1-12(2)8-18(25)19-20(26)16-10-15-9-14(13(3)4)6-7-23(15,5)28-22(16)17(11-24)21(19)27/h6,11-13,15,26-27H,7-10H2,1-5H3.
What are the key properties of 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde?
1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde has a molecular weight of 386.49 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-10a-methyl-2-(3-methylbutanoyl)-7-propan-2-yl-5,8,8a,9-tetrahydroxanthene-4-carbaldehyde is sourced from PubChem (CID 85283357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).