[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate

C23H32O7 — CID 10740808

IUPAC[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OC[C@@]12OC[C@@H](OCc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H32O7/c1-4-5-7-12-18(24)13-20(25)27-16-23-21(29-22(2,3)30-23)19(15-28-23)26-14-17-10-8-6-9-11-17/h6,8-11,19,21H,4-5,7,12-16H2,1-3H3/t19-,21+,23+/m1/s1
InChIKeyWLXFCEPJLJDUDY-NWSQWKLXSA-N
MW420.50 g/mol
LogP3.53
Rot. Bonds11

About [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate

[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate (PubChem CID 10740808) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
PubChem CID10740808
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate
SMILESCCCCCC(=O)CC(=O)OC[C@@]12OC[C@@H](OCc3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C23H32O7/c1-4-5-7-12-18(24)13-20(25)27-16-23-21(29-22(2,3)30-23)19(15-28-23)26-14-17-10-8-6-9-11-17/h6,8-11,19,21H,4-5,7,12-16H2,1-3H3/t19-,21+,23+/m1/s1
InChIKeyWLXFCEPJLJDUDY-NWSQWKLXSA-N
XLogP3.53
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate with MolForge

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Related Compounds

phenylmethoxycarbonylamino 3-oxooctanoate
CID 140525647
(3aS,5R,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-3a-(phenylmethoxymethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole-5-carbaldehyde
CID 11269526
benzyl N-[[(2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 58649066
benzyl N-[[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methoxysulfonyl]carbamate
CID 78426760
(2S)-2-[(3aR,5R,6S,6aR)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]-2-hydroxyacetic acid
CID 20753324
[(1R,2S,6S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-6-yl]methyl 4,4,4-trifluoro-3-oxobutanoate
CID 11429428
[(2R,3S,4R,5R)-5-acetamido-6-oxo-3,4-bis(phenylmethoxy)oxan-2-yl]methyl octanoate
CID 11237803
N-phenylmethoxyhexanamide
CID 60717350
benzyl heptadecanoate
CID 522569
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
benzyl acetate;dodecane
CID 138609592
benzyl 2-[1-[[(3aS,6R,7R,7aS)-6-(dimethylcarbamoyloxy)-7-hydroxy-2,2-dimethyl-5,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-b]pyran-3a-yl]methyl]piperidin-4-yl]acetate
CID 157228148

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate?
The IUPAC name of [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate (CID 10740808) is [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate.
What is the SMILES notation for [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate?
The canonical SMILES for [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate is CCCCCC(=O)CC(=O)OC[C@@]12OC[C@@H](OCc3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate?
The InChIKey is WLXFCEPJLJDUDY-NWSQWKLXSA-N. The full InChI is InChI=1S/C23H32O7/c1-4-5-7-12-18(24)13-20(25)27-16-23-21(29-22(2,3)30-23)19(15-28-23)26-14-17-10-8-6-9-11-17/h6,8-11,19,21H,4-5,7,12-16H2,1-3H3/t19-,21+,23+/m1/s1.
What are the key properties of [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate?
[(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate has a molecular weight of 420.50 g/mol, XLogP of 3.53, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-3a-yl]methyl 3-oxooctanoate is sourced from PubChem (CID 10740808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).