[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate

C22H32O4 — CID 46833127

IUPAC[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-13(2)20-16-9-10-22(6)19(26-22)8-7-14(3)18(25-15(4)23)12-21(16,5)11-17(20)24/h16,18-19H,3,7-12H2,1-2,4-6H3/t16-,18+,19+,21+,22+/m1/s1
InChIKeyIALLGZZKSNMRMB-XTYSOYBWSA-N
MW360.49 g/mol
LogP4.53
Rot. Bonds1

About [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate

[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate (PubChem CID 46833127) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate
PubChem CID46833127
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O
InChIInChI=1S/C22H32O4/c1-13(2)20-16-9-10-22(6)19(26-22)8-7-14(3)18(25-15(4)23)12-21(16,5)11-17(20)24/h16,18-19H,3,7-12H2,1-2,4-6H3/t16-,18+,19+,21+,22+/m1/s1
InChIKeyIALLGZZKSNMRMB-XTYSOYBWSA-N
XLogP4.53
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate with MolForge

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Related Compounds

Lobophynin C
CID 10760017
CID 10040623
CID 10040623
methyl 2-[(1S,3S,6R,8R,11E,15R)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 44518134
[(3aR,5S,10S,12aS)-3a,10-dimethyl-6-methylidene-2,9-dioxo-1-propan-2-ylidene-4,5,7,8,10,11,12,12a-octahydro-3H-cyclopenta[11]annulen-5-yl] acetate
CID 46833124
[(3aR,5S,9E,12aS)-3a,10-dimethyl-6-methylidene-2-oxo-1-propan-2-ylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-5-yl] acetate
CID 46833125
(1S,2R,3E,7E,11S,12R,13S)-2,13-Diacetoxydolabella-3,7,18-Trien-9-One
CID 49831654
[(1R,4S,6S,9Z,12S)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate
CID 10338589
[(1S,4S,6S,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-9-yl]methyl acetate
CID 46887666
dimethyl (1S,2E,6S,8S,11Z,15R)-8-methyl-15-propan-2-yl-7,16-dioxatricyclo[13.1.0.06,8]hexadeca-2,11-diene-3,12-dicarboxylate
CID 163084647
Claenone
CID 5459116
methyl 2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-enoate
CID 155566242
[(3aR,5E,9Z,12aS)-3a,6-dimethyl-2-oxo-1-propan-2-ylidene-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-10-yl]methyl acetate
CID 164615288

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate?
The IUPAC name of [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate (CID 46833127) is [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate.
What is the SMILES notation for [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate?
The canonical SMILES for [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate?
The InChIKey is IALLGZZKSNMRMB-XTYSOYBWSA-N. The full InChI is InChI=1S/C22H32O4/c1-13(2)20-16-9-10-22(6)19(26-22)8-7-14(3)18(25-15(4)23)12-21(16,5)11-17(20)24/h16,18-19H,3,7-12H2,1-2,4-6H3/t16-,18+,19+,21+,22+/m1/s1.
What are the key properties of [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate?
[(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate has a molecular weight of 360.49 g/mol, XLogP of 4.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,6S,10S,12R)-4,12-dimethyl-9-methylidene-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadecan-10-yl] acetate is sourced from PubChem (CID 46833127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).