[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid

C15H29O4P — CID 143771112

IUPAC[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](C)C1
InChIInChI=1S/C15H29O4P/c1-6-13(7-2)19-15-10-14(9-11(4)12(15)5)20(16,17)18-8-3/h10-13,15H,6-9H2,1-5H3,(H,16,17)/t11-,12+,15+/m0/s1
InChIKeyOIGCMICGLVVEFJ-YWPYICTPSA-N
MW304.37 g/mol
LogP4.34
Rot. Bonds7

About [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid

[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid (PubChem CID 143771112) has the molecular formula C15H29O4P and a molecular weight of 304.37 g/mol. Its IUPAC name is [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid
PubChem CID143771112
Molecular FormulaC15H29O4P
Molecular Weight304.37 g/mol
Exact Mass304.18
IUPAC Name[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](C)C1
InChIInChI=1S/C15H29O4P/c1-6-13(7-2)19-15-10-14(9-11(4)12(15)5)20(16,17)18-8-3/h10-13,15H,6-9H2,1-5H3,(H,16,17)/t11-,12+,15+/m0/s1
InChIKeyOIGCMICGLVVEFJ-YWPYICTPSA-N
XLogP4.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-azido-4-diethoxyphosphoryl-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 140549641
(3R,4S,5R)-4-(diethoxyphosphorylamino)-5-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 175232057
tert-butyl N-[(1S,5R,6R)-3-(hydroxymethyl)-6-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]carbamate
CID 126608516
(3S,4S,5R)-4,5-diamino-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 154639009
[(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexen-1-yl]-[3-(1H-indol-3-yl)propoxy]phosphinic acid
CID 90643659
(3R,4R,5S)-4-[acetyl(ethyl)amino]-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylic acid;phosphoric acid
CID 66921999
ethyl (3R,4R,5S)-4-methyl-3-pentan-3-yloxy-5-(prop-2-enylamino)cyclohexene-1-carboxylate
CID 90367055
5-pentan-3-yloxy-7-azabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 22328043
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 53423532
ethyl (3R,4S,5R)-5-azido-4-methylsulfonyloxy-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 175674410

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid?
The IUPAC name of [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid (CID 143771112) is [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid.
What is the SMILES notation for [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid?
The canonical SMILES for [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid is CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](C)[C@@H](C)C1.
What is the InChIKey of [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid?
The InChIKey is OIGCMICGLVVEFJ-YWPYICTPSA-N. The full InChI is InChI=1S/C15H29O4P/c1-6-13(7-2)19-15-10-14(9-11(4)12(15)5)20(16,17)18-8-3/h10-13,15H,6-9H2,1-5H3,(H,16,17)/t11-,12+,15+/m0/s1.
What are the key properties of [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid?
[(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid has a molecular weight of 304.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S)-4,5-dimethyl-3-pentan-3-yloxycyclohexen-1-yl]-ethoxyphosphinic acid is sourced from PubChem (CID 143771112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).