(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

C22H30O5 — CID 121448287

IUPAC(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
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCC(C)C1[C@H](CO)C3=O
InChIInChI=1S/C22H30O5/c1-4-5-7-21-16-9-14-6-8-22(16,18(24)13(14)3)19(25)15(10-23)17(21)12(2)11-27-20(21)26/h12,14-17,23H,3-11H2,1-2H3/t12?,14-,15-,16?,17?,21?,22-/m0/s1
InChIKeyFHCFURCYEWZHBU-FEXAIMPISA-N
MW374.48 g/mol
LogP2.70
Rot. Bonds4

About (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

(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 (PubChem CID 121448287) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121448287
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name(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
SMILESC=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCC(C)C1[C@H](CO)C3=O
InChIInChI=1S/C22H30O5/c1-4-5-7-21-16-9-14-6-8-22(16,18(24)13(14)3)19(25)15(10-23)17(21)12(2)11-27-20(21)26/h12,14-17,23H,3-11H2,1-2H3/t12?,14-,15-,16?,17?,21?,22-/m0/s1
InChIKeyFHCFURCYEWZHBU-FEXAIMPISA-N
XLogP2.70
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 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

(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
(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
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,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
(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,4S,7R,8R,9R,11R)-8-hydroxy-9-(hydroxymethyl)-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-one
CID 121444939
(1R,2R,3R,9R,12S)-2-hydroxy-3-(hydroxymethyl)-9-(methoxymethyl)-5,5-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-14-one
CID 121448269
[(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
[(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,7R,8R,11R)-11-methyl-5-methylidene-6,14-dioxo-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-yl] 3-chloropropanoate
CID 121444827
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)[C@]23CC[C@H]1CC2C1(CCCC)C(=O)OCC(C)C1[C@H](CO)C3=O.
What is the InChIKey of (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?
The InChIKey is FHCFURCYEWZHBU-FEXAIMPISA-N. The full InChI is InChI=1S/C22H30O5/c1-4-5-7-21-16-9-14-6-8-22(16,18(24)13(14)3)19(25)15(10-23)17(21)12(2)11-27-20(21)26/h12,14-17,23H,3-11H2,1-2H3/t12?,14-,15-,16?,17?,21?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 374.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121448287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).