(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde

C15H20O3 — CID 10776948

IUPAC(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
SMILESCC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)[C@@H]1O
InChIInChI=1S/C15H20O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,6,8,10-12,18H,5,7H2,1-3H3/t10-,11-,12-,14+,15+/m0/s1
InChIKeyDOOHOEWKYBEXLP-JQPXUNLUSA-N
MW248.32 g/mol
LogP1.74
Rot. Bonds2

About (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde

(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde (PubChem CID 10776948) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde.

Molecular Properties

Compound Name(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
PubChem CID10776948
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde
SMILESCC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)[C@@H]1O
InChIInChI=1S/C15H20O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,6,8,10-12,18H,5,7H2,1-3H3/t10-,11-,12-,14+,15+/m0/s1
InChIKeyDOOHOEWKYBEXLP-JQPXUNLUSA-N
XLogP1.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde with MolForge

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Related Compounds

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Aphanamol Ii
CID 44566761
8-hydroxy-8a-methyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene-5-carbaldehyde
CID 14446663
(3S,3aR,7R,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161276
(3S,3aR,7S,7aR)-7-hydroxy-7a-methyl-3-[(2R)-6-methylhept-5-en-2-yl]-2,3,6,7-tetrahydro-1H-indene-3a,4-dicarbaldehyde
CID 102161278

Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde?
The IUPAC name of (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde (CID 10776948) is (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde.
What is the SMILES notation for (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde?
The canonical SMILES for (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde is CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)[C@@H]1O.
What is the InChIKey of (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde?
The InChIKey is DOOHOEWKYBEXLP-JQPXUNLUSA-N. The full InChI is InChI=1S/C15H20O3/c1-13(2)5-11-10(12(13)18)4-9(6-16)15(8-17)7-14(11,15)3/h4,6,8,10-12,18H,5,7H2,1-3H3/t10-,11-,12-,14+,15+/m0/s1.
What are the key properties of (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde?
(1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde has a molecular weight of 248.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,4S,6aS,6bR)-4-hydroxy-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde is sourced from PubChem (CID 10776948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).