(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde

C20H32O3 — CID 10892568

IUPAC(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde
SMILESCC[C@H]1[C@@H]2C=C[C@@H]3[C@@H](CC(OC)OC)[C@H](C=O)C[C@@H]3[C@H]2C[C@H]1C
InChIInChI=1S/C20H32O3/c1-5-14-12(2)8-18-15(14)6-7-16-17(10-20(22-3)23-4)13(11-21)9-19(16)18/h6-7,11-20H,5,8-10H2,1-4H3/t12-,13+,14-,15+,16-,17+,18+,19+/m1/s1
InChIKeyLCNAYEAVKNBUQS-JXFZAIEBSA-N
MW320.47 g/mol
LogP3.93
Rot. Bonds6

About (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde

(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde (PubChem CID 10892568) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde
PubChem CID10892568
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde
SMILESCC[C@H]1[C@@H]2C=C[C@@H]3[C@@H](CC(OC)OC)[C@H](C=O)C[C@@H]3[C@H]2C[C@H]1C
InChIInChI=1S/C20H32O3/c1-5-14-12(2)8-18-15(14)6-7-16-17(10-20(22-3)23-4)13(11-21)9-19(16)18/h6-7,11-20H,5,8-10H2,1-4H3/t12-,13+,14-,15+,16-,17+,18+,19+/m1/s1
InChIKeyLCNAYEAVKNBUQS-JXFZAIEBSA-N
XLogP3.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde with MolForge

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Related Compounds

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1-Butoxyethyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
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1-[(1S,2R,3R,4R)-3-acetyl-7-(dimethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 10491021
(3R,3aS,5aS,6R,7R,8aS,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-3,3a,5a,6,7,8,8a,8b-octahydro-as-indacene-2-carbaldehyde
CID 11823305
1-[(1S,2R,3R,4R)-3-(2,2-dimethoxyethyl)-2-bicyclo[2.2.1]hept-5-enyl]ethanone
CID 13040124
(1S,3R,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
CID 21634500
(1S,3S,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
CID 21634501
(2S,3aR,4S,7aS)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 102322096
(2S,3aR,4S,7aR)-4-(methoxymethoxymethyl)-2-methyl-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 102322100

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde?
The IUPAC name of (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde (CID 10892568) is (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde.
What is the SMILES notation for (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde?
The canonical SMILES for (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde is CC[C@H]1[C@@H]2C=C[C@@H]3[C@@H](CC(OC)OC)[C@H](C=O)C[C@@H]3[C@H]2C[C@H]1C.
What is the InChIKey of (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde?
The InChIKey is LCNAYEAVKNBUQS-JXFZAIEBSA-N. The full InChI is InChI=1S/C20H32O3/c1-5-14-12(2)8-18-15(14)6-7-16-17(10-20(22-3)23-4)13(11-21)9-19(16)18/h6-7,11-20H,5,8-10H2,1-4H3/t12-,13+,14-,15+,16-,17+,18+,19+/m1/s1.
What are the key properties of (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde?
(2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde has a molecular weight of 320.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,5aS,6R,7R,8aR,8bR)-3-(2,2-dimethoxyethyl)-6-ethyl-7-methyl-1,2,3,3a,5a,6,7,8,8a,8b-decahydro-as-indacene-2-carbaldehyde is sourced from PubChem (CID 10892568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).