(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one

C17H22O3 — CID 101251469

IUPAC(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
SMILESC=C1C(=O)C=C2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C
InChIInChI=1S/C17H22O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h7,12,16H,2,5-6,8-9H2,1,3-4H3/t12-,16+,17-/m1/s1
InChIKeyGIMOSVDOGWEVJA-OAUYIBNBSA-N
MW274.36 g/mol
LogP3.03
Rot. Bonds4

About (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one

(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one (PubChem CID 101251469) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
PubChem CID101251469
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
SMILESC=C1C(=O)C=C2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C
InChIInChI=1S/C17H22O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h7,12,16H,2,5-6,8-9H2,1,3-4H3/t12-,16+,17-/m1/s1
InChIKeyGIMOSVDOGWEVJA-OAUYIBNBSA-N
XLogP3.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3aS,3bR,6aR)-3-methoxy-3a-methyl-1,3,3b,4,6,6a-hexahydropentaleno[1,2-c]furan-5-one
CID 11745845
(3aS,4R,6aR)-3a-[3-(methoxymethoxy)propyl]-3,4-dimethyl-4,5,6,6a-tetrahydropentalen-1-one
CID 11807157
Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 15924070
(4R)-4-(methoxymethoxymethyl)-4-[[(1R,2R,5R)-2-[3-(methoxymethoxy)prop-1-en-2-yl]-5-methylcyclopentyl]methyl]cyclopent-2-en-1-one
CID 11462310
(1R,5R,7R)-7-[2-(methoxymethoxy)ethyl]-3-methyltricyclo[5.3.1.01,5]undeca-2,8-dien-10-one
CID 10890678
(1S,3aR,8aR)-7-(methoxymethoxymethyl)-3a-methyl-1-propan-2-yl-1,2,3,5,6,8a-hexahydroazulen-4-one
CID 10989629
methyl (1R,2R,5S,8S)-2,5-dimethyltricyclo[6.3.0.01,5]undeca-3,9-diene-3-carboxylate
CID 11053503
(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one
CID 11414714
(1R,3E,8E,12E,15S,18R)-18-[(2S)-1-(methoxymethoxy)propan-2-yl]-4,8,12,15-tetramethylbicyclo[13.3.0]octadeca-3,8,12-triene-5,16-dione
CID 60165739
Methyl (3AR,5AS,8AS)-1,3A,4,5,5A,6-hexahydrocyclopenta[C]pentalene-3-carboxylate
CID 95565401
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 101251467
ethyl (3aR,6aR,7aS)-3,7a-dimethyl-5-oxo-3a,6,6a,7-tetrahydro-1H-cyclopenta[a]pentalene-4-carboxylate
CID 101603739

Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one?
The IUPAC name of (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one (CID 101251469) is (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one is C=C1C(=O)C=C2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one?
The InChIKey is GIMOSVDOGWEVJA-OAUYIBNBSA-N. The full InChI is InChI=1S/C17H22O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h7,12,16H,2,5-6,8-9H2,1,3-4H3/t12-,16+,17-/m1/s1.
What are the key properties of (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one?
(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one has a molecular weight of 274.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one is sourced from PubChem (CID 101251469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).