(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione

C20H26O4 — CID 121444891

IUPAC(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione
SMILESC[C@]12CCC[C@]3(COC1)C2CC(=O)[C@@]12CC[C@@H](CC13)C1(CO1)C2=O
InChIInChI=1S/C20H26O4/c1-17-4-2-5-18(10-23-9-17)13(17)8-15(21)19-6-3-12(7-14(18)19)20(11-24-20)16(19)22/h12-14H,2-11H2,1H3/t12-,13?,14?,17-,18-,19+,20?/m0/s1
InChIKeyGNPLDZLAHNSYQJ-WPBVKOJCSA-N
MW330.42 g/mol
LogP2.54
Rot. Bonds

About (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione

(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione (PubChem CID 121444891) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione.

Molecular Properties

Compound Name(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione
PubChem CID121444891
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione
SMILESC[C@]12CCC[C@]3(COC1)C2CC(=O)[C@@]12CC[C@@H](CC13)C1(CO1)C2=O
InChIInChI=1S/C20H26O4/c1-17-4-2-5-18(10-23-9-17)13(17)8-15(21)19-6-3-12(7-14(18)19)20(11-24-20)16(19)22/h12-14H,2-11H2,1H3/t12-,13?,14?,17-,18-,19+,20?/m0/s1
InChIKeyGNPLDZLAHNSYQJ-WPBVKOJCSA-N
XLogP2.54
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione 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

(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
(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,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
(1R,2R,5R,6S,8S)-2-methylspiro[12-oxatetracyclo[6.5.0.01,3.02,6]tridecane-5,2'-oxirane]-4-one
CID 101221340
(1R,2S,5S)-spiro[bicyclo[3.2.1]octane-2,2'-oxolane]-3-one
CID 10535379
(1S,2S,4S,5R,6R,7R,8R,10S,11R)-5,6,8-trihydroxy-5,11-dimethyl-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 163106572
(2R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,3'-dioxane]-3-one
CID 135069914
(5S)-1-methylbicyclo[3.2.0]heptane
CID 142053045
(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
(1R,2S,5R)-6,6-dimethylspiro[bicyclo[3.1.1]heptane-2,2'-oxirane]
CID 3034388
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione?
The IUPAC name of (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione (CID 121444891) is (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione.
What is the SMILES notation for (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione?
The canonical SMILES for (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione is C[C@]12CCC[C@]3(COC1)C2CC(=O)[C@@]12CC[C@@H](CC13)C1(CO1)C2=O.
What is the InChIKey of (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione?
The InChIKey is GNPLDZLAHNSYQJ-WPBVKOJCSA-N. The full InChI is InChI=1S/C20H26O4/c1-17-4-2-5-18(10-23-9-17)13(17)8-15(21)19-6-3-12(7-14(18)19)20(11-24-20)16(19)22/h12-14H,2-11H2,1H3/t12-,13?,14?,17-,18-,19+,20?/m0/s1.
What are the key properties of (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione?
(1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione has a molecular weight of 330.42 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7R,11R)-11-methylspiro[13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-5,2'-oxirane]-6,8-dione is sourced from PubChem (CID 121444891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).