(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C18H26O4 — CID 122228613

IUPAC(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC3CCC4CCC(=O)C43)(OC1)C2(C)C
InChIInChI=1S/C18H26O4/c1-16(2)17(3)8-9-18(16,21-10-17)15(20)22-13-7-5-11-4-6-12(19)14(11)13/h11,13-14H,4-10H2,1-3H3
InChIKeyNLNVRVXIQPQHPZ-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.88
Rot. Bonds2

About (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate

(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 122228613) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID122228613
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC12CCC(C(=O)OC3CCC4CCC(=O)C43)(OC1)C2(C)C
InChIInChI=1S/C18H26O4/c1-16(2)17(3)8-9-18(16,21-10-17)15(20)22-13-7-5-11-4-6-12(19)14(11)13/h11,13-14H,4-10H2,1-3H3
InChIKeyNLNVRVXIQPQHPZ-UHFFFAOYSA-N
XLogP2.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

(3aS,6aR)-6-prop-1-en-2-yl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 130906170
[(1R,2R,5R)-6-oxo-9-oxabicyclo[3.3.1]nonan-2-yl] acetate
CID 101367426
methyl (2S)-2-methyloxirane-2-carboxylate
CID 5324667
(1R,2S,6R,7S)-4-oxatricyclo[5.3.2.02,6]dodecane-3,5,8-trione
CID 98163373
dimethyl (1S,2R,3R,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 98556560
dimethyl (1R,2S,3S,4R,5S,9S,10S,13S,14S,18S)-6,15-dioxoheptacyclo[9.7.0.02,13.03,10.04,12.05,9.014,18]octadecane-11,12-dicarboxylate
CID 124794084
propan-2-yl 2-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 22450693
methyl 2-cyclopentyl-3-oxocyclopentane-1-carboxylate
CID 21443736
methyl 4-oxobicyclo[3.2.1]octane-1-carboxylate
CID 12729447
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide
CID 130315374
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10947292

Frequently Asked Questions

What is the IUPAC name of (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 122228613) is (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC12CCC(C(=O)OC3CCC4CCC(=O)C43)(OC1)C2(C)C.
What is the InChIKey of (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is NLNVRVXIQPQHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-16(2)17(3)8-9-18(16,21-10-17)15(20)22-13-7-5-11-4-6-12(19)14(11)13/h11,13-14H,4-10H2,1-3H3.
What are the key properties of (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 306.40 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxo-2,3,3a,4,5,6a-hexahydro-1H-pentalen-1-yl) 4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 122228613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).