(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde

C28H38O5 — CID 25155440

IUPAC(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2C[C@@]3(C[C@@]21C)C(C(C)C)=CCC[C@@H]3C
InChIInChI=1S/C28H38O5/c1-15(2)10-21-23-25(32)18(12-29)24(31)19(13-30)26(23)33-22-11-28(14-27(21,22)6)17(5)8-7-9-20(28)16(3)4/h9,12-13,15-17,21-22,31-32H,7-8,10-11,14H2,1-6H3/t17-,21-,22+,27+,28-/m0/s1
InChIKeyDSUVATLIAOWHNE-VTYAYYBQSA-N
MW454.61 g/mol
LogP6.41
Rot. Bonds5

About (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde

(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde (PubChem CID 25155440) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde.

Molecular Properties

Compound Name(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde
PubChem CID25155440
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde
SMILESCC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2C[C@@]3(C[C@@]21C)C(C(C)C)=CCC[C@@H]3C
InChIInChI=1S/C28H38O5/c1-15(2)10-21-23-25(32)18(12-29)24(31)19(13-30)26(23)33-22-11-28(14-27(21,22)6)17(5)8-7-9-20(28)16(3)4/h9,12-13,15-17,21-22,31-32H,7-8,10-11,14H2,1-6H3/t17-,21-,22+,27+,28-/m0/s1
InChIKeyDSUVATLIAOWHNE-VTYAYYBQSA-N
XLogP6.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.41
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 (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde?
The IUPAC name of (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde (CID 25155440) is (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde.
What is the SMILES notation for (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde?
The canonical SMILES for (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde is CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@@H]2C[C@@]3(C[C@@]21C)C(C(C)C)=CCC[C@@H]3C.
What is the InChIKey of (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde?
The InChIKey is DSUVATLIAOWHNE-VTYAYYBQSA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)10-21-23-25(32)18(12-29)24(31)19(13-30)26(23)33-22-11-28(14-27(21,22)6)17(5)8-7-9-20(28)16(3)4/h9,12-13,15-17,21-22,31-32H,7-8,10-11,14H2,1-6H3/t17-,21-,22+,27+,28-/m0/s1.
What are the key properties of (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde?
(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde has a molecular weight of 454.61 g/mol, XLogP of 6.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde is sourced from PubChem (CID 25155440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).