(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

C12H22O3 — CID 146209468

IUPAC(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESCOC(C)OCC1CC[C@H]2OC(C)C[C@@H]12
InChIInChI=1S/C12H22O3/c1-8-6-11-10(4-5-12(11)15-8)7-14-9(2)13-3/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12+/m0/s1
InChIKeyJSVCKITWVMQRCC-AHGUJYFHSA-N
MW214.30 g/mol
LogP2.20
Rot. Bonds4

About (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan

(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (PubChem CID 146209468) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.

Molecular Properties

Compound Name(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
PubChem CID146209468
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan
SMILESCOC(C)OCC1CC[C@H]2OC(C)C[C@@H]12
InChIInChI=1S/C12H22O3/c1-8-6-11-10(4-5-12(11)15-8)7-14-9(2)13-3/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12+/m0/s1
InChIKeyJSVCKITWVMQRCC-AHGUJYFHSA-N
XLogP2.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The IUPAC name of (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan (CID 146209468) is (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan.
What is the SMILES notation for (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The canonical SMILES for (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is COC(C)OCC1CC[C@H]2OC(C)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
The InChIKey is JSVCKITWVMQRCC-AHGUJYFHSA-N. The full InChI is InChI=1S/C12H22O3/c1-8-6-11-10(4-5-12(11)15-8)7-14-9(2)13-3/h8-12H,4-7H2,1-3H3/t8?,9?,10?,11-,12+/m0/s1.
What are the key properties of (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan?
(3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan has a molecular weight of 214.30 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(1-methoxyethoxymethyl)-2-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan is sourced from PubChem (CID 146209468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).