(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one

C10H11IO2 — CID 23327737

IUPAC(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@H]3[C@H]4CC[C@H]3[C@H]1[C@@H]42
InChIInChI=1S/C10H11IO2/c11-8-5-3-1-2-4(5)7-6(3)9(8)13-10(7)12/h3-9H,1-2H2/t3-,4-,5+,6-,7+,8+,9+/m1/s1
InChIKeyAXJLIBVTGUIXGP-TUIIBXMESA-N
MW290.10 g/mol
LogP1.62
Rot. Bonds

About (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one

(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one (PubChem CID 23327737) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one.

Molecular Properties

Compound Name(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
PubChem CID23327737
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Name(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one
SMILESO=C1O[C@@H]2[C@@H](I)[C@H]3[C@H]4CC[C@H]3[C@H]1[C@@H]42
InChIInChI=1S/C10H11IO2/c11-8-5-3-1-2-4(5)7-6(3)9(8)13-10(7)12/h3-9H,1-2H2/t3-,4-,5+,6-,7+,8+,9+/m1/s1
InChIKeyAXJLIBVTGUIXGP-TUIIBXMESA-N
XLogP1.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one?
The IUPAC name of (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one (CID 23327737) is (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one.
What is the SMILES notation for (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one?
The canonical SMILES for (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one is O=C1O[C@@H]2[C@@H](I)[C@H]3[C@H]4CC[C@H]3[C@H]1[C@@H]42.
What is the InChIKey of (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one?
The InChIKey is AXJLIBVTGUIXGP-TUIIBXMESA-N. The full InChI is InChI=1S/C10H11IO2/c11-8-5-3-1-2-4(5)7-6(3)9(8)13-10(7)12/h3-9H,1-2H2/t3-,4-,5+,6-,7+,8+,9+/m1/s1.
What are the key properties of (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one?
(1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one has a molecular weight of 290.10 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7S,8R,9S)-3-iodo-5-oxatetracyclo[5.4.0.02,9.04,8]undecan-6-one is sourced from PubChem (CID 23327737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).