(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one

C18H30O4 — CID 11045130

IUPAC(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
SMILESCOCCOCO[C@H]1C(=O)C[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H30O4/c1-17(2)9-12-7-13-8-15(19)16(18(13,3)14(12)10-17)22-11-21-6-5-20-4/h12-14,16H,5-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1
InChIKeyADQPBSAXUGYTKB-RIENRQNYSA-N
MW310.43 g/mol
LogP3.04
Rot. Bonds6

About (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one

(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one (PubChem CID 11045130) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one.

Molecular Properties

Compound Name(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
PubChem CID11045130
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one
SMILESCOCCOCO[C@H]1C(=O)C[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C
InChIInChI=1S/C18H30O4/c1-17(2)9-12-7-13-8-15(19)16(18(13,3)14(12)10-17)22-11-21-6-5-20-4/h12-14,16H,5-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1
InChIKeyADQPBSAXUGYTKB-RIENRQNYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 11220560
(1S,2S,3R,4S,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 10946773
(3'aS,3'bS,6'aR,7'aS)-3'a,5',5'-trimethylspiro[1,3-dioxolane-2,3'-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalene]-4'-one
CID 135048424
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-7-trimethylsilyl-
CID 560610
Tricyclo[6.3.0.0(2,6)]undecan-10-one, 3-[(2-methoxyethoxy)methoxy]-2-methyl-
CID 560622
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,9-dimethyl-
CID 560626
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxyethoxy)methoxy]-5,11-dimethyl-
CID 560628
Tricyclo[6.3.0.0(1,5)]undecan-10-one, 4-[(2-methoxy ethoxy)methoxy]-5-methyl-
CID 560630
(3aR,3bR,4R,6aS,7aS)-3b,4-dimethylspiro[1,3,3a,4,6,6a,7,7a-octahydrocyclopenta[a]pentalene-5,2'-1,3-dioxolane]-2-one
CID 11064835
(2S,3aS,3bR,6aR,7aR)-3a,5,5,7a-tetramethyl-2-propan-2-yloxy-3,3b,4,6,6a,7-hexahydro-2H-cyclopenta[a]pentalen-1-one
CID 11208210
(1S,2S,3R,4R,6R,7R,8S)-6-(2-methoxyethoxymethoxy)-7,10,10-trimethyltetracyclo[6.3.0.02,4.03,7]undecan-5-one
CID 15971575

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The IUPAC name of (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one (CID 11045130) is (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one.
What is the SMILES notation for (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The canonical SMILES for (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one is COCCOCO[C@H]1C(=O)C[C@H]2C[C@@H]3CC(C)(C)C[C@@H]3[C@]21C.
What is the InChIKey of (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
The InChIKey is ADQPBSAXUGYTKB-RIENRQNYSA-N. The full InChI is InChI=1S/C18H30O4/c1-17(2)9-12-7-13-8-15(19)16(18(13,3)14(12)10-17)22-11-21-6-5-20-4/h12-14,16H,5-11H2,1-4H3/t12-,13-,14+,16+,18+/m1/s1.
What are the key properties of (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one?
(3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one has a molecular weight of 310.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,3bS,6aR,7aR)-3-(2-methoxyethoxymethoxy)-3a,5,5-trimethyl-1,3,3b,4,6,6a,7,7a-octahydrocyclopenta[a]pentalen-2-one is sourced from PubChem (CID 11045130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).