(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

C20H30O3 — CID 11823305

IUPAC(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
SMILESCC[C@H]1[C@@H]2C=C[C@H]3[C@H](C=C(C=O)[C@@H]3CC(OC)OC)[C@H]2C[C@H]1C
InChIInChI=1S/C20H30O3/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/h6-7,9,11-12,14-20H,5,8,10H2,1-4H3/t12-,14-,15+,16-,17+,18+,19+/m1/s1
InChIKeyBRMBUKGPXCYSDS-KOXHIAQUSA-N
MW318.46 g/mol
LogP3.85
Rot. Bonds6

About (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

(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 (PubChem CID 11823305) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11823305
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(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
SMILESCC[C@H]1[C@@H]2C=C[C@H]3[C@H](C=C(C=O)[C@@H]3CC(OC)OC)[C@H]2C[C@H]1C
InChIInChI=1S/C20H30O3/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/h6-7,9,11-12,14-20H,5,8,10H2,1-4H3/t12-,14-,15+,16-,17+,18+,19+/m1/s1
InChIKeyBRMBUKGPXCYSDS-KOXHIAQUSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.85
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'}

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Related Compounds

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(1R,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
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(1S,7R)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
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2-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]acetaldehyde
CID 13044074
(1R,7R)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 100930976
1-Methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
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(1R,3aR,7aR)-1-[(2S)-1,1-dimethoxypropan-2-yl]-7a-methyl-2,3,3a,7-tetrahydro-1H-inden-4-one
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(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
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
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(1S,3S,4R)-7-(dimethoxymethyl)-3-hexylbicyclo[2.2.1]hept-5-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1[C@@H]2C=C[C@H]3[C@H](C=C(C=O)[C@@H]3CC(OC)OC)[C@H]2C[C@H]1C.
What is the InChIKey of (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?
The InChIKey is BRMBUKGPXCYSDS-KOXHIAQUSA-N. The full InChI is InChI=1S/C20H30O3/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/h6-7,9,11-12,14-20H,5,8,10H2,1-4H3/t12-,14-,15+,16-,17+,18+,19+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 318.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11823305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).