(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one

C15H23IO3 — CID 101117944

IUPAC(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one
SMILESC=CC[C@@H](OC)[C@H]1C[C@H]2COC(=O)[C@@H]2CCCC1I
InChIInChI=1S/C15H23IO3/c1-3-5-14(18-2)12-8-10-9-19-15(17)11(10)6-4-7-13(12)16/h3,10-14H,1,4-9H2,2H3/t10-,11+,12-,13?,14+/m0/s1
InChIKeyKSRUVNMUZIPVQO-QKKUGOMVSA-N
MW378.25 g/mol
LogP3.36
Rot. Bonds4

About (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one

(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one (PubChem CID 101117944) has the molecular formula C15H23IO3 and a molecular weight of 378.25 g/mol. Its IUPAC name is (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one.

Molecular Properties

Compound Name(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one
PubChem CID101117944
Molecular FormulaC15H23IO3
Molecular Weight378.25 g/mol
Exact Mass378.07
IUPAC Name(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one
SMILESC=CC[C@@H](OC)[C@H]1C[C@H]2COC(=O)[C@@H]2CCCC1I
InChIInChI=1S/C15H23IO3/c1-3-5-14(18-2)12-8-10-9-19-15(17)11(10)6-4-7-13(12)16/h3,10-14H,1,4-9H2,2H3/t10-,11+,12-,13?,14+/m0/s1
InChIKeyKSRUVNMUZIPVQO-QKKUGOMVSA-N
XLogP3.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one?
The IUPAC name of (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one (CID 101117944) is (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one.
What is the SMILES notation for (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one?
The canonical SMILES for (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one is C=CC[C@@H](OC)[C@H]1C[C@H]2COC(=O)[C@@H]2CCCC1I.
What is the InChIKey of (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one?
The InChIKey is KSRUVNMUZIPVQO-QKKUGOMVSA-N. The full InChI is InChI=1S/C15H23IO3/c1-3-5-14(18-2)12-8-10-9-19-15(17)11(10)6-4-7-13(12)16/h3,10-14H,1,4-9H2,2H3/t10-,11+,12-,13?,14+/m0/s1.
What are the key properties of (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one?
(3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one has a molecular weight of 378.25 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,9aR)-6-iodo-5-[(1R)-1-methoxybut-3-enyl]-3a,4,5,6,7,8,9,9a-octahydro-3H-cycloocta[c]furan-1-one is sourced from PubChem (CID 101117944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).