(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde

C19H28O2 — CID 89249816

IUPAC(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
SMILESC[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@H]1C2=CCC[C@@]1(C)C=O
InChIInChI=1S/C19H28O2/c1-17(12-20)9-4-6-15-14(17)7-8-16-18(2,13-21)10-5-11-19(15,16)3/h6,12-14,16H,4-5,7-11H2,1-3H3/t14-,16+,17-,18-,19-/m0/s1
InChIKeyGMEYWKDWHBCGAU-HXFGRODQSA-N
MW288.43 g/mol
LogP4.33
Rot. Bonds2

About (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde

(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde (PubChem CID 89249816) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde.

Molecular Properties

Compound Name(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
PubChem CID89249816
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
SMILESC[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@H]1C2=CCC[C@@]1(C)C=O
InChIInChI=1S/C19H28O2/c1-17(12-20)9-4-6-15-14(17)7-8-16-18(2,13-21)10-5-11-19(15,16)3/h6,12-14,16H,4-5,7-11H2,1-3H3/t14-,16+,17-,18-,19-/m0/s1
InChIKeyGMEYWKDWHBCGAU-HXFGRODQSA-N
XLogP4.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde?
The IUPAC name of (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde (CID 89249816) is (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde.
What is the SMILES notation for (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde?
The canonical SMILES for (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde is C[C@@]12CCC[C@@](C)(C=O)[C@H]1CC[C@H]1C2=CCC[C@@]1(C)C=O.
What is the InChIKey of (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde?
The InChIKey is GMEYWKDWHBCGAU-HXFGRODQSA-N. The full InChI is InChI=1S/C19H28O2/c1-17(12-20)9-4-6-15-14(17)7-8-16-18(2,13-21)10-5-11-19(15,16)3/h6,12-14,16H,4-5,7-11H2,1-3H3/t14-,16+,17-,18-,19-/m0/s1.
What are the key properties of (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde?
(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde has a molecular weight of 288.43 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde is sourced from PubChem (CID 89249816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).