(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde

C24H32O5 — CID 102026886

IUPAC(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@]12C
InChIInChI=1S/C24H32O5/c1-13(2)9-18-19-21(28)16(11-25)20(27)17(12-26)22(19)29-24(6)8-7-15(14(3)4)10-23(18,24)5/h7-8,11-15,18,27-28H,9-10H2,1-6H3/t15-,18+,23-,24-/m1/s1
InChIKeySHCCLCKVNNGCHS-WKRDJKQZSA-N
MW400.52 g/mol
LogP5.24
Rot. Bonds5

About (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde

(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde (PubChem CID 102026886) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde.

Molecular Properties

Compound Name(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde
PubChem CID102026886
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@]12C
InChIInChI=1S/C24H32O5/c1-13(2)9-18-19-21(28)16(11-25)20(27)17(12-26)22(19)29-24(6)8-7-15(14(3)4)10-23(18,24)5/h7-8,11-15,18,27-28H,9-10H2,1-6H3/t15-,18+,23-,24-/m1/s1
InChIKeySHCCLCKVNNGCHS-WKRDJKQZSA-N
XLogP5.24
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.24
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 (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde?
The IUPAC name of (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde (CID 102026886) is (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde.
What is the SMILES notation for (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde?
The canonical SMILES for (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde is CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@]12C.
What is the InChIKey of (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde?
The InChIKey is SHCCLCKVNNGCHS-WKRDJKQZSA-N. The full InChI is InChI=1S/C24H32O5/c1-13(2)9-18-19-21(28)16(11-25)20(27)17(12-26)22(19)29-24(6)8-7-15(14(3)4)10-23(18,24)5/h7-8,11-15,18,27-28H,9-10H2,1-6H3/t15-,18+,23-,24-/m1/s1.
What are the key properties of (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde?
(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde has a molecular weight of 400.52 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde is sourced from PubChem (CID 102026886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).