(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C14H16O4 — CID 45141270

IUPAC(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H16O4/c1-2-3-4-5-7-14-8-6-9(18-14)10-11(14)13(16)17-12(10)15/h2,6,8-11H,1,3-5,7H2/t9-,10+,11-,14+/m1/s1
InChIKeyVNQOLRGNFLZFQT-DEKYYXRVSA-N
MW248.28 g/mol
LogP1.76
Rot. Bonds5

About (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 45141270) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID45141270
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12
InChIInChI=1S/C14H16O4/c1-2-3-4-5-7-14-8-6-9(18-14)10-11(14)13(16)17-12(10)15/h2,6,8-11H,1,3-5,7H2/t9-,10+,11-,14+/m1/s1
InChIKeyVNQOLRGNFLZFQT-DEKYYXRVSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7S,7aS)-7-but-3-enyl-2-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 102171451
[(1R,2S,6R,7S)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl acetate
CID 101391979
(1S,7R)-1-(dodecoxymethyl)-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 172523848
N-[(3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl)methyl]-2,2-dimethylpropanamide
CID 121235241
benzyl N-[[(1S,2S,6R)-3,5-dioxo-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-1-yl]methyl]carbamate
CID 146682031
(1R,2R,3S,4R,5S,6S)-1-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112119
1-[(2,4-dinitroanilino)methyl]-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 46784544
prop-2-enyl 8-(4-benzyl-5-methylidene-3-oxo-10-oxatricyclo[5.2.1.02,6]dec-8-en-1-yl)-6-oxooctanoate
CID 162705724
(1S,2S,3R,4S,5R,6R)-1-ethyl-3,4-bis(trimethylsilylmethyl)-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 102112116
2-hydroxy-6,6-bis(pent-4-enyl)-2H-pyran-5-one
CID 101465605
methyl (1S,2S,3S,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]-1-pent-4-enyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 53248336
6-but-3-enyl-2-hydroxy-6-pent-4-enyl-2H-pyran-5-one
CID 101465604

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 45141270) is (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCCCC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VNQOLRGNFLZFQT-DEKYYXRVSA-N. The full InChI is InChI=1S/C14H16O4/c1-2-3-4-5-7-14-8-6-9(18-14)10-11(14)13(16)17-12(10)15/h2,6,8-11H,1,3-5,7H2/t9-,10+,11-,14+/m1/s1.
What are the key properties of (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 248.28 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7R)-1-hex-5-enyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 45141270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).