(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one

C10H12O5 — CID 135023986

IUPAC(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one
SMILESO=C1C[C@H]2OC[C@@H]3CCO[C@]2(O3)[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O5/c11-6-3-7-10(9-8(6)14-9)13-2-1-5(15-10)4-12-7/h5,7-9H,1-4H2/t5-,7+,8+,9+,10+/m0/s1
InChIKeyJRBIMGPEVWIVCN-BOHATCBPSA-N
MW212.20 g/mol
LogP-0.37
Rot. Bonds

About (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one

(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one (PubChem CID 135023986) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one.

Molecular Properties

Compound Name(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one
PubChem CID135023986
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one
SMILESO=C1C[C@H]2OC[C@@H]3CCO[C@]2(O3)[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O5/c11-6-3-7-10(9-8(6)14-9)13-2-1-5(15-10)4-12-7/h5,7-9H,1-4H2/t5-,7+,8+,9+,10+/m0/s1
InChIKeyJRBIMGPEVWIVCN-BOHATCBPSA-N
XLogP-0.37
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one?
The IUPAC name of (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one (CID 135023986) is (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one.
What is the SMILES notation for (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one?
The canonical SMILES for (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one is O=C1C[C@H]2OC[C@@H]3CCO[C@]2(O3)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one?
The InChIKey is JRBIMGPEVWIVCN-BOHATCBPSA-N. The full InChI is InChI=1S/C10H12O5/c11-6-3-7-10(9-8(6)14-9)13-2-1-5(15-10)4-12-7/h5,7-9H,1-4H2/t5-,7+,8+,9+,10+/m0/s1.
What are the key properties of (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one?
(1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one has a molecular weight of 212.20 g/mol, XLogP of -0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7R,10S)-3,8,13,14-tetraoxatetracyclo[8.3.1.01,7.02,4]tetradecan-5-one is sourced from PubChem (CID 135023986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).