(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate

C22H32O2 — CID 143331417

IUPAC(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate
SMILESC=C1CC2(CC1CC)CC1CC2C2C3CC(C(C)C3OC(C)=O)C12
InChIInChI=1S/C22H32O2/c1-5-14-9-22(8-11(14)2)10-15-6-18(22)20-17-7-16(19(15)20)12(3)21(17)24-13(4)23/h12,14-21H,2,5-10H2,1,3-4H3
InChIKeyJTFHDPAQXJNZOC-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.84
Rot. Bonds2

About (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate

(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate (PubChem CID 143331417) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate.

Molecular Properties

Compound Name(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate
PubChem CID143331417
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate
SMILESC=C1CC2(CC1CC)CC1CC2C2C3CC(C(C)C3OC(C)=O)C12
InChIInChI=1S/C22H32O2/c1-5-14-9-22(8-11(14)2)10-15-6-18(22)20-17-7-16(19(15)20)12(3)21(17)24-13(4)23/h12,14-21H,2,5-10H2,1,3-4H3
InChIKeyJTFHDPAQXJNZOC-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5'-methyl-2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-propan-2-ylpentanoate;ruthenium(2+)
CID 163648316
[(1S,3R,4R,5S,6S,8R,9R,10S)-5,9,10-triacetyloxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] acetate
CID 56653848
4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
1-ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59203947
3-tetracyclo[5.3.1.12,6.04,9]dodecanyl acetate
CID 594790
[(1R,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl] acetate
CID 853444
methyl (8S)-4-ethylhexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-ene-4-carboxylate
CID 146653346
methane;(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(5'-methyl-2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-3,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,9'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methylbutanoate
CID 158022832
9'-ethylspiro[oxolane-4,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one
CID 138520001
methane;(3-methyl-2'-oxospiro[bicyclo[2.2.1]heptane-6,3'-oxolane]-2-yl) 2,2-dimethylbutanoate;(5'-methyl-2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2,2-dimethylbutanoate;(10-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2,2-dimethylbutanoate;(12-oxo-11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-4-yl) 2-methylbutanoate;(2-oxospiro[oxolane-4,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) 2-methylbutanoate
CID 157480572
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate?
The IUPAC name of (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate (CID 143331417) is (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate.
What is the SMILES notation for (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate?
The canonical SMILES for (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate is C=C1CC2(CC1CC)CC1CC2C2C3CC(C(C)C3OC(C)=O)C12.
What is the InChIKey of (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate?
The InChIKey is JTFHDPAQXJNZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-5-14-9-22(8-11(14)2)10-15-6-18(22)20-17-7-16(19(15)20)12(3)21(17)24-13(4)23/h12,14-21H,2,5-10H2,1,3-4H3.
What are the key properties of (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate?
(3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate has a molecular weight of 328.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5'-methyl-4-methylidenespiro[cyclopentane-1,10'-tetracyclo[6.2.1.13,6.02,7]dodecane]-4'-yl) acetate is sourced from PubChem (CID 143331417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).