3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate

C32H52O6 — CID 161243499

IUPAC3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESC1=COCCC1.CC1C2CC(CC(=O)O)C(C2)C1C.CC1C2CC(CC(=O)OC3CCCCO3)C(C2)C1C
InChIInChI=1S/C16H26O3.C11H18O2.C5H8O/c1-10-11(2)14-8-12(10)7-13(14)9-15(17)19-16-5-3-4-6-18-16;1-6-7(2)10-4-8(6)3-9(10)5-11(12)13;1-2-4-6-5-3-1/h10-14,16H,3-9H2,1-2H3;6-10H,3-5H2,1-2H3,(H,12,13);2,4H,1,3,5H2
InChIKeyVAHZEDSFBFBLCB-UHFFFAOYSA-N
MW532.76 g/mol
LogP7.07
Rot. Bonds5

About 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate

3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 161243499) has the molecular formula C32H52O6 and a molecular weight of 532.76 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID161243499
Molecular FormulaC32H52O6
Molecular Weight532.76 g/mol
Exact Mass532.38
IUPAC Name3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESC1=COCCC1.CC1C2CC(CC(=O)O)C(C2)C1C.CC1C2CC(CC(=O)OC3CCCCO3)C(C2)C1C
InChIInChI=1S/C16H26O3.C11H18O2.C5H8O/c1-10-11(2)14-8-12(10)7-13(14)9-15(17)19-16-5-3-4-6-18-16;1-6-7(2)10-4-8(6)3-9(10)5-11(12)13;1-2-4-6-5-3-1/h10-14,16H,3-9H2,1-2H3;6-10H,3-5H2,1-2H3,(H,12,13);2,4H,1,3,5H2
InChIKeyVAHZEDSFBFBLCB-UHFFFAOYSA-N
XLogP7.07
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.76
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

oxan-2-yl 2-(4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl)acetate
CID 139796912
trimethylsilyl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate
CID 23381998
oxan-2-yl butanoate
CID 14932559
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
2,3-dichloro-4-(oxan-2-yloxy)-4-oxobut-2-enoic acid
CID 154081225
oxan-2-yl 4-methylpent-4-enoate
CID 11008908
2-[(1R,2S)-2-methylcyclohexyl]acetic acid
CID 41097348
(2,6-dimethylcyclohexyl) oxan-2-yl carbonate
CID 173476655
oxan-2-yl (2S)-2-ethylcyclohexane-1-carboxylate
CID 59918644
oxan-2-yl octanoate
CID 23405562
oxan-2-yl 3-phenylpropanoate
CID 10609743
oxan-2-yl 2-methylbut-2-enoate
CID 68809756

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate (CID 161243499) is 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate is C1=COCCC1.CC1C2CC(CC(=O)O)C(C2)C1C.CC1C2CC(CC(=O)OC3CCCCO3)C(C2)C1C.
What is the InChIKey of 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is VAHZEDSFBFBLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3.C11H18O2.C5H8O/c1-10-11(2)14-8-12(10)7-13(14)9-15(17)19-16-5-3-4-6-18-16;1-6-7(2)10-4-8(6)3-9(10)5-11(12)13;1-2-4-6-5-3-1/h10-14,16H,3-9H2,1-2H3;6-10H,3-5H2,1-2H3,(H,12,13);2,4H,1,3,5H2.
What are the key properties of 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 532.76 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran;2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetic acid;oxan-2-yl 2-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 161243499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).