(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one

C24H36O3 — CID 90182804

IUPAC(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one
SMILESO=C(CC1=CC=CCC1)C(C1CC=CCC1)[C@H](O)OC1CCCCCCC1
InChIInChI=1S/C24H36O3/c25-22(18-19-12-6-4-7-13-19)23(20-14-8-5-9-15-20)24(26)27-21-16-10-2-1-3-11-17-21/h4-6,8,12,20-21,23-24,26H,1-3,7,9-11,13-18H2/t20?,23?,24-/m1/s1
InChIKeyXBVSPFKSJWGUDR-VZYOYLOZSA-N
MW372.55 g/mol
LogP5.64
Rot. Bonds7

About (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one

(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one (PubChem CID 90182804) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one.

Molecular Properties

Compound Name(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one
PubChem CID90182804
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one
SMILESO=C(CC1=CC=CCC1)C(C1CC=CCC1)[C@H](O)OC1CCCCCCC1
InChIInChI=1S/C24H36O3/c25-22(18-19-12-6-4-7-13-19)23(20-14-8-5-9-15-20)24(26)27-21-16-10-2-1-3-11-17-21/h4-6,8,12,20-21,23-24,26H,1-3,7,9-11,13-18H2/t20?,23?,24-/m1/s1
InChIKeyXBVSPFKSJWGUDR-VZYOYLOZSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1-amino-3-cyclohexa-1,3-dien-1-ylpropan-2-one
CID 156648608
cyclohexa-1,3-dien-1-ylmethylazanide;cyclohexanol;yttrium
CID 172605218
(1R,2R)-1,2-di(cyclohex-3-en-1-yl)ethane-1,2-diol
CID 102217580
(5S)-3-[(1S)-cyclohex-3-en-1-yl]-5-cyclohexyloxyhex-1-en-2-ol
CID 89335059
(E)-5-cyclohexa-1,3-dien-1-yl-3,4-dimethylpent-3-en-2-one
CID 134607418
1-cyclohex-3-en-1-yl-1-hydroxypropan-2-one
CID 130026688
4-(dicyclohexylmethyl)cyclohexene
CID 23158009
1-cyclohexa-1,3-dien-1-ylpropan-2-ol
CID 14937169
2-(cycloheptylamino)-2-cyclohex-3-en-1-ylacetic acid
CID 54893120
cyclohexene;3-cyclohexyloxybutan-2-one;3-hydroxybutan-2-one
CID 158505336
bis[di(cyclohex-3-en-1-yl)methyl] butanedioate
CID 70611363
2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol
CID 163740188

Frequently Asked Questions

What is the IUPAC name of (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one?
The IUPAC name of (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one (CID 90182804) is (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one.
What is the SMILES notation for (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one?
The canonical SMILES for (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one is O=C(CC1=CC=CCC1)C(C1CC=CCC1)[C@H](O)OC1CCCCCCC1.
What is the InChIKey of (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one?
The InChIKey is XBVSPFKSJWGUDR-VZYOYLOZSA-N. The full InChI is InChI=1S/C24H36O3/c25-22(18-19-12-6-4-7-13-19)23(20-14-8-5-9-15-20)24(26)27-21-16-10-2-1-3-11-17-21/h4-6,8,12,20-21,23-24,26H,1-3,7,9-11,13-18H2/t20?,23?,24-/m1/s1.
What are the key properties of (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one?
(4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one has a molecular weight of 372.55 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-cyclohexa-1,3-dien-1-yl-3-cyclohex-3-en-1-yl-4-cyclooctyloxy-4-hydroxybutan-2-one is sourced from PubChem (CID 90182804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).