tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate

C19H30O4 — CID 11427260

IUPACtert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate
SMILESCC(C)(C)OC(=O)CCCCCCC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C19H30O4/c1-19(2,3)23-17(20)10-8-6-4-5-7-9-14-11-12-16-15(14)13-18(21)22-16/h11-12,14-16H,4-10,13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyHGDMMCNPNIKDLC-HRCADAONSA-N
MW322.44 g/mol
LogP4.18
Rot. Bonds8

About tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate

tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate (PubChem CID 11427260) has the molecular formula C19H30O4 and a molecular weight of 322.44 g/mol. Its IUPAC name is tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate.

Molecular Properties

Compound Nametert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate
PubChem CID11427260
Molecular FormulaC19H30O4
Molecular Weight322.44 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate
SMILESCC(C)(C)OC(=O)CCCCCCC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12
InChIInChI=1S/C19H30O4/c1-19(2,3)23-17(20)10-8-6-4-5-7-9-14-11-12-16-15(14)13-18(21)22-16/h11-12,14-16H,4-10,13H2,1-3H3/t14-,15-,16+/m0/s1
InChIKeyHGDMMCNPNIKDLC-HRCADAONSA-N
XLogP4.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate with MolForge

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Related Compounds

Cembratetraene-16,2:19,6-diolide
CID 23815258
3,7,11,15(17)-Cembratetraene-16,2:19,6-diolide
CID 6451060
(3S,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 6475829
Millefin
CID 5319830
Ovatodiolide
CID 38347030
Sarcostolide G
CID 24970509
Dihydrocostunolide
CID 5367639
CID 6917068
CID 6917068
Acetylbalchanolide
CID 131752039
Lobocrassolide
CID 9975683
[(3aR,6E,10E,12R,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-12-yl] acetate
CID 10618397
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate?
The IUPAC name of tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate (CID 11427260) is tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate.
What is the SMILES notation for tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate?
The canonical SMILES for tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate is CC(C)(C)OC(=O)CCCCCCC[C@H]1C=C[C@H]2OC(=O)C[C@@H]12.
What is the InChIKey of tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate?
The InChIKey is HGDMMCNPNIKDLC-HRCADAONSA-N. The full InChI is InChI=1S/C19H30O4/c1-19(2,3)23-17(20)10-8-6-4-5-7-9-14-11-12-16-15(14)13-18(21)22-16/h11-12,14-16H,4-10,13H2,1-3H3/t14-,15-,16+/m0/s1.
What are the key properties of tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate?
tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate has a molecular weight of 322.44 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[(3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-yl]octanoate is sourced from PubChem (CID 11427260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).