(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene

C15H22O2 — CID 11458976

IUPAC(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESC#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C(OC)OC
InChIInChI=1S/C15H22O2/c1-5-6-11-12-8-7-10(2)13(12)9-14(11)15(16-3)17-4/h1,7-8,10-15H,6,9H2,2-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyWDZKVVPCJFZFGM-RYMFRWLXSA-N
MW234.34 g/mol
LogP2.70
Rot. Bonds4

About (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene

(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 11458976) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID11458976
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene
SMILESC#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C(OC)OC
InChIInChI=1S/C15H22O2/c1-5-6-11-12-8-7-10(2)13(12)9-14(11)15(16-3)17-4/h1,7-8,10-15H,6,9H2,2-4H3/t10-,11+,12+,13+,14+/m0/s1
InChIKeyWDZKVVPCJFZFGM-RYMFRWLXSA-N
XLogP2.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene (CID 11458976) is (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene is C#CC[C@@H]1[C@H]2C=C[C@H](C)[C@H]2C[C@H]1C(OC)OC.
What is the InChIKey of (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is WDZKVVPCJFZFGM-RYMFRWLXSA-N. The full InChI is InChI=1S/C15H22O2/c1-5-6-11-12-8-7-10(2)13(12)9-14(11)15(16-3)17-4/h1,7-8,10-15H,6,9H2,2-4H3/t10-,11+,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene?
(1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 234.34 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3aR,4S,6aS)-2-(dimethoxymethyl)-4-methyl-1-prop-2-ynyl-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 11458976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).