(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde

C11H16O3 — CID 102082067

IUPAC(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde
SMILESCOCOC1=CC[C@@H]2CCC[C@]12C=O
InChIInChI=1S/C11H16O3/c1-13-8-14-10-5-4-9-3-2-6-11(9,10)7-12/h5,7,9H,2-4,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyDELBMFWVBKZHDZ-GXSJLCMTSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds4

About (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde

(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde (PubChem CID 102082067) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde.

Molecular Properties

Compound Name(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde
PubChem CID102082067
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde
SMILESCOCOC1=CC[C@@H]2CCC[C@]12C=O
InChIInChI=1S/C11H16O3/c1-13-8-14-10-5-4-9-3-2-6-11(9,10)7-12/h5,7,9H,2-4,6,8H2,1H3/t9-,11+/m0/s1
InChIKeyDELBMFWVBKZHDZ-GXSJLCMTSA-N
XLogP1.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde?
The IUPAC name of (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde (CID 102082067) is (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde.
What is the SMILES notation for (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde?
The canonical SMILES for (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde is COCOC1=CC[C@@H]2CCC[C@]12C=O.
What is the InChIKey of (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde?
The InChIKey is DELBMFWVBKZHDZ-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H16O3/c1-13-8-14-10-5-4-9-3-2-6-11(9,10)7-12/h5,7,9H,2-4,6,8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde?
(3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-(methoxymethoxy)-2,3,6,6a-tetrahydro-1H-pentalene-3a-carbaldehyde is sourced from PubChem (CID 102082067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).