(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one

C17H24O3 — CID 11414714

IUPAC(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one
SMILESC=C1C(=O)C[C@@H]2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C
InChIInChI=1S/C17H24O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h12-13,16H,2,5-9H2,1,3-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyVASVSLGMIGHKFG-OSRSDYAFSA-N
MW276.38 g/mol
LogP3.11
Rot. Bonds4

About (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one

(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one (PubChem CID 11414714) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one.

Molecular Properties

Compound Name(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one
PubChem CID11414714
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Name(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one
SMILESC=C1C(=O)C[C@@H]2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C
InChIInChI=1S/C17H24O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h12-13,16H,2,5-9H2,1,3-4H3/t12-,13+,16+,17-/m1/s1
InChIKeyVASVSLGMIGHKFG-OSRSDYAFSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.11
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'}

Analyze (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one with MolForge

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Related Compounds

Ethyl 10,10-dimethyl-6-methylidenetricyclo[6.3.0.01,5]undec-2-ene-2-carboxylate
CID 15924070
(3aR,3bS,6aS,7aR)-4-(methoxymethoxymethyl)-3a,5-dimethyl-2,3b,6,6a,7,7a-hexahydro-1H-cyclopenta[a]pentalen-3-one
CID 101251467
(3aR,3bS,7aR)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
CID 101251469
(3aS,3bR,5S,6R,6aR,7aR)-5-(methoxymethoxy)-3a,6-dimethyl-4,5,6,6a,7,7a-hexahydro-3bH-cyclopenta[a]pentalen-1-one
CID 101568437
(3aR,3bR,7aR)-3b-(methoxymethoxymethyl)-1,1,2-trimethyl-3a,4,7,7a-tetrahydrocyclopenta[a]pentalen-5-one
CID 101851258

Frequently Asked Questions

What is the IUPAC name of (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one?
The IUPAC name of (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one (CID 11414714) is (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one.
What is the SMILES notation for (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one?
The canonical SMILES for (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one is C=C1C(=O)C[C@@H]2C[C@H]3CC(C)=C(COCOC)[C@H]3[C@]12C.
What is the InChIKey of (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one?
The InChIKey is VASVSLGMIGHKFG-OSRSDYAFSA-N. The full InChI is InChI=1S/C17H24O3/c1-10-5-12-6-13-7-15(18)11(2)17(13,3)16(12)14(10)8-20-9-19-4/h12-13,16H,2,5-9H2,1,3-4H3/t12-,13+,16+,17-/m1/s1.
What are the key properties of (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one?
(3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one has a molecular weight of 276.38 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bR,6aS,7aS)-3-(methoxymethoxymethyl)-2,3b-dimethyl-4-methylidene-1,3a,6,6a,7,7a-hexahydrocyclopenta[a]pentalen-5-one is sourced from PubChem (CID 11414714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).