1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene

C12H23O3P — CID 11413916

IUPAC1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCOP(=O)(OCC)C1CCC2CCCC21
InChIInChI=1S/C12H23O3P/c1-3-14-16(13,15-4-2)12-9-8-10-6-5-7-11(10)12/h10-12H,3-9H2,1-2H3
InChIKeyVKYMKRNTDOWHNP-UHFFFAOYSA-N
MW246.29 g/mol
LogP3.83
Rot. Bonds5

About 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene

1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 11413916) has the molecular formula C12H23O3P and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID11413916
Molecular FormulaC12H23O3P
Molecular Weight246.29 g/mol
Exact Mass246.14
IUPAC Name1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESCCOP(=O)(OCC)C1CCC2CCCC21
InChIInChI=1S/C12H23O3P/c1-3-14-16(13,15-4-2)12-9-8-10-6-5-7-11(10)12/h10-12H,3-9H2,1-2H3
InChIKeyVKYMKRNTDOWHNP-UHFFFAOYSA-N
XLogP3.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4R)-2-diethoxyphosphorylbicyclo[2.2.1]heptane
CID 51013263
CID 101403900
CID 101403900
(3R,3aS,6aR)-3-diethoxyphosphoryl-2-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[d][1,2]oxazole
CID 101429409
cis-(1S,2R)-2-diethoxyphosphorylcyclopropane-1-carbaldehyde
CID 125475013
3-diethoxyphosphoryl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 132581637
(2R,6S)-2-diethoxyphosphoryl-6-methylpiperidine
CID 11402086
[(1R,2S)-2-diethoxyphosphorylcyclopropyl]methanol
CID 15450659
(1R,3aR,6aR)-1-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
CID 12702720
CID 134963868
CID 134963868
(2R)-2-diethoxyphosphorylpyrrolidine
CID 10727017
(8S,9R,13S)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthrene
CID 145133460
(2S,3R)-2-diethoxyphosphoryl-3-methyloxirane
CID 163038717

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 11413916) is 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene is CCOP(=O)(OCC)C1CCC2CCCC21.
What is the InChIKey of 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is VKYMKRNTDOWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O3P/c1-3-14-16(13,15-4-2)12-9-8-10-6-5-7-11(10)12/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 246.29 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 11413916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).