methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate

C14H21NO5 — CID 23239270

IUPACmethyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
SMILESCOC(=O)CCCCC1=NO[C@H]2CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H21NO5/c1-17-12(16)5-3-2-4-10-13-11(20-15-10)6-7-14(13)18-8-9-19-14/h11,13H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyBGDYNWQZKUXGHV-AAEUAGOBSA-N
MW283.32 g/mol
LogP1.63
Rot. Bonds5

About methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate

methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate (PubChem CID 23239270) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
PubChem CID23239270
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namemethyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate
SMILESCOC(=O)CCCCC1=NO[C@H]2CCC3(OCCO3)[C@@H]12
InChIInChI=1S/C14H21NO5/c1-17-12(16)5-3-2-4-10-13-11(20-15-10)6-7-14(13)18-8-9-19-14/h11,13H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyBGDYNWQZKUXGHV-AAEUAGOBSA-N
XLogP1.63
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(1R,2S,6S,7S)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-en-5-yl]pentanoate
CID 11276789
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
CID 23239275
dimethyl hexanedioate;stannane
CID 173290076
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl tricosanedioate
CID 12632762
methyl 5-(5-pyridin-4-yl-4,5-dihydro-1,2-oxazol-3-yl)pentanoate
CID 86035175
methyl 3-(1,4-dioxa-8-thiaspiro[4.5]decan-6-yl)propanoate
CID 71369630
methyl 8-cyclopropyl-6,8-dioxooctanoate
CID 154682999
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate?
The IUPAC name of methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate (CID 23239270) is methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate.
What is the SMILES notation for methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate?
The canonical SMILES for methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate is COC(=O)CCCCC1=NO[C@H]2CCC3(OCCO3)[C@@H]12.
What is the InChIKey of methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate?
The InChIKey is BGDYNWQZKUXGHV-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H21NO5/c1-17-12(16)5-3-2-4-10-13-11(20-15-10)6-7-14(13)18-8-9-19-14/h11,13H,2-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate?
methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate has a molecular weight of 283.32 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazole]-3'-yl]pentanoate is sourced from PubChem (CID 23239270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).