(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

C17H21IO2 — CID 115787374

IUPAC(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(I)cc1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H21IO2/c18-15-6-4-13(5-7-15)16(19)14-8-11-20-17(12-14)9-2-1-3-10-17/h4-7,14H,1-3,8-12H2
InChIKeyHXMADJKFALOAMP-UHFFFAOYSA-N
MW384.26 g/mol
LogP4.60
Rot. Bonds2

About (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone

(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (PubChem CID 115787374) has the molecular formula C17H21IO2 and a molecular weight of 384.26 g/mol. Its IUPAC name is (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
PubChem CID115787374
Molecular FormulaC17H21IO2
Molecular Weight384.26 g/mol
Exact Mass384.06
IUPAC Name(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
SMILESO=C(c1ccc(I)cc1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H21IO2/c18-15-6-4-13(5-7-15)16(19)14-8-11-20-17(12-14)9-2-1-3-10-17/h4-7,14H,1-3,8-12H2
InChIKeyHXMADJKFALOAMP-UHFFFAOYSA-N
XLogP4.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
6-oxaspiro[4.5]decan-9-yl(pyridin-4-yl)methanone
CID 79912789
(4-methylsulfanylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 115787795
[4-(2-aminoethyl)phenyl]-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116577640
(4-methoxyphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79913550
naphthalen-2-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79908870
(4-methylsulfonylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783940
(3-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912890
(3,5-difluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 79913940
(3-fluoro-4-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 79912683
2,3-dihydro-1H-isoindol-5-yl(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 116612912
(4-fluorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanone
CID 79912433

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone (CID 115787374) is (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is O=C(c1ccc(I)cc1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is HXMADJKFALOAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IO2/c18-15-6-4-13(5-7-15)16(19)14-8-11-20-17(12-14)9-2-1-3-10-17/h4-7,14H,1-3,8-12H2.
What are the key properties of (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone?
(4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 384.26 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 115787374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).