(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione

C21H30O3 — CID 121448240

IUPAC(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]1(CCCC)COC[C@@H](C)C1CC3=O
InChIInChI=1S/C21H30O3/c1-4-5-7-20-12-24-11-13(2)16(20)10-18(22)21-8-6-15(9-17(20)21)14(3)19(21)23/h13,15-17H,3-12H2,1-2H3/t13-,15+,16?,17?,20+,21-/m1/s1
InChIKeyZFAPXDYQECWPLH-OFEPZUKDSA-N
MW330.47 g/mol
LogP3.96
Rot. Bonds3

About (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione

(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione (PubChem CID 121448240) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione.

Molecular Properties

Compound Name(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
PubChem CID121448240
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2[C@@]1(CCCC)COC[C@@H](C)C1CC3=O
InChIInChI=1S/C21H30O3/c1-4-5-7-20-12-24-11-13(2)16(20)10-18(22)21-8-6-15(9-17(20)21)14(3)19(21)23/h13,15-17H,3-12H2,1-2H3/t13-,15+,16?,17?,20+,21-/m1/s1
InChIKeyZFAPXDYQECWPLH-OFEPZUKDSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione with MolForge

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Related Compounds

(1R,3R,5S,12S)-9-butyl-3-(hydroxymethyl)-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
CID 121448287
(1R,3R,12S)-9-butyl-13-methylidene-3-(morpholin-4-ylmethyl)-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,8,14-trione
CID 121448254
[(5R,9S,12S)-5-ethyl-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121445019
(1S,4S,11R,14R)-14-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-dione
CID 121445007
(1S,5R,9S,12S)-5,9-diethyl-5-methyl-3,13-dimethylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione
CID 121444855
[(1R,5R,9S,12S)-5-(hydroxymethyl)-5-methyl-13-methylidene-2,14-dioxo-9-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl morpholine-4-carboxylate
CID 121448217
(1R,2R,5S,8S)-5-butyl-2-hydroxy-5-(methylaminomethyl)-9-methylidene-4-propan-2-yltricyclo[6.2.2.01,6]dodecan-10-one
CID 121448294
9-(hydroxymethyl)-11-methyl-5-methylidene-14-oxapentacyclo[9.4.3.24,7.01,10.02,7]icos-12-ene-6,8-dione
CID 123911474
(1R,4S,5R,8S,12S,13S)-1-butyl-5-methyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10542985
8-butyl-4-methyl-1-oxaspiro[4.5]decan-2-one
CID 139533961
(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
CID 50987474
[(1S,5R,9S,12S)-5-methyl-13,14-dimethylidene-2-oxo-9-(thiophene-2-carbonyloxymethyl)-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl]methyl thiophene-2-carboxylate
CID 160511017

Frequently Asked Questions

What is the IUPAC name of (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The IUPAC name of (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione (CID 121448240) is (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione.
What is the SMILES notation for (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The canonical SMILES for (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione is C=C1C(=O)[C@]23CC[C@H]1CC2[C@@]1(CCCC)COC[C@@H](C)C1CC3=O.
What is the InChIKey of (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
The InChIKey is ZFAPXDYQECWPLH-OFEPZUKDSA-N. The full InChI is InChI=1S/C21H30O3/c1-4-5-7-20-12-24-11-13(2)16(20)10-18(22)21-8-6-15(9-17(20)21)14(3)19(21)23/h13,15-17H,3-12H2,1-2H3/t13-,15+,16?,17?,20+,21-/m1/s1.
What are the key properties of (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione?
(1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione has a molecular weight of 330.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,9S,12S)-9-butyl-5-methyl-13-methylidene-7-oxatetracyclo[10.2.2.01,10.04,9]hexadecane-2,14-dione is sourced from PubChem (CID 121448240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).