(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one

C18H30O3 — CID 57005593

IUPAC(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCCCCCCC=C[C@@]1(C)OO[C@@H]2C[C@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-18(3)15-12-16(19)14(2)17(13-15)20-21-18/h10-11,14-15,17H,4-9,12-13H2,1-3H3/t14-,15+,17+,18+/m0/s1
InChIKeyBLEOHZNDUZQDAJ-BURFUSLBSA-N
MW294.44 g/mol
LogP4.61
Rot. Bonds7

About (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one

(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 57005593) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID57005593
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESCCCCCCCC=C[C@@]1(C)OO[C@@H]2C[C@H]1CC(=O)[C@@H]2C
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-18(3)15-12-16(19)14(2)17(13-15)20-21-18/h10-11,14-15,17H,4-9,12-13H2,1-3H3/t14-,15+,17+,18+/m0/s1
InChIKeyBLEOHZNDUZQDAJ-BURFUSLBSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(E)-dodec-1-enyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 19887109
(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 22845171
cis-(2S,3R)-2-methyl-3-[(E)-oct-1-enyl]cyclopentan-1-one
CID 11435734
3,3-bis(dodec-1-enyl)oxolane-2,5-dione
CID 142724191
2,2-bis(octadeca-9,12-dienyl)-3a,4,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-5-one
CID 76686174
3,4-bis(henicos-1-enyl)oxolane-2,5-dione
CID 139774485
3-[(E)-dodec-1-enyl]oxolane-2,5-dione;3-[(E)-undec-1-enyl]oxolane-2,5-dione
CID 87423856
(3S)-3-[(E)-octadec-1-enyl]oxolane-2,5-dione
CID 98045012
3-oct-1-enyloxolane-2,5-dione
CID 24442
dec-2-ene;oxolane-2,5-dione
CID 175141022
4-non-3-enyloxetan-2-one
CID 78148877
3-hydroxy-3-[(E)-oct-1-enyl]-1,6-dioxecane-2,5,7,10-tetrone
CID 139778450

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one (CID 57005593) is (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one is CCCCCCCC=C[C@@]1(C)OO[C@@H]2C[C@H]1CC(=O)[C@@H]2C.
What is the InChIKey of (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is BLEOHZNDUZQDAJ-BURFUSLBSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-18(3)15-12-16(19)14(2)17(13-15)20-21-18/h10-11,14-15,17H,4-9,12-13H2,1-3H3/t14-,15+,17+,18+/m0/s1.
What are the key properties of (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one?
(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 294.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 57005593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).