(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione

C23H22O4 — CID 10109275

IUPAC(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione
SMILESC[C@]12C=CC(=O)C=C1C1=C(C1)C1C3C=C[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@H]3O[C@@]132
InChIInChI=1S/C23H22O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h3-4,6-7,9,15,17,19H,5,8,10-11H2,1-2H3/t15?,17-,19?,20+,21+,22-,23-/m1/s1
InChIKeyWXMRKZQBSNXLHI-RNTMSSFCSA-N
MW362.43 g/mol
LogP3.20
Rot. Bonds

About (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione

(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione (PubChem CID 10109275) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione
PubChem CID10109275
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione
SMILESC[C@]12C=CC(=O)C=C1C1=C(C1)C1C3C=C[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@H]3O[C@@]132
InChIInChI=1S/C23H22O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h3-4,6-7,9,15,17,19H,5,8,10-11H2,1-2H3/t15?,17-,19?,20+,21+,22-,23-/m1/s1
InChIKeyWXMRKZQBSNXLHI-RNTMSSFCSA-N
XLogP3.20
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
CID 10178877
(1R,2S,11S,15R,18S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6-diene-15,5'-oxolane]-2',5-dione
CID 59896837
(1'S,2'S,9R,10'S,11'S,15'S,17'S)-2',15'-dimethylspiro[1,3,6-trioxonane-9,14'-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene]-5,5',8-trione
CID 56610039
(2S,10S,11S,13R,14S,15S)-13,14-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 53486388
(1S,2S,10S,11S,13S,14R,15S,17R)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 131675561
(14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59936873
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione
CID 59100398
(1S,2S,10R,11S,15S,17S)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-diene-5,14-dione
CID 125033952
(1S,2S,10S,11R,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 139036095
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
CID 11876519
14-methoxy-6,6,10-trimethyl-13-oxatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),2(7),15,18-tetraen-17-one
CID 85101701
2-[(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl]-2-oxoacetaldehyde
CID 101462843

Frequently Asked Questions

What is the IUPAC name of (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione?
The IUPAC name of (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione (CID 10109275) is (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione.
What is the SMILES notation for (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione?
The canonical SMILES for (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione is C[C@]12C=CC(=O)C=C1C1=C(C1)C1C3C=C[C@@]4(CCC(=O)O4)[C@@]3(C)C[C@H]3O[C@@]132.
What is the InChIKey of (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione?
The InChIKey is WXMRKZQBSNXLHI-RNTMSSFCSA-N. The full InChI is InChI=1S/C23H22O4/c1-20-6-3-12(24)9-16(20)13-10-14(13)19-15-4-7-22(8-5-18(25)27-22)21(15,2)11-17-23(19,20)26-17/h3-4,6-7,9,15,17,19H,5,8,10-11H2,1-2H3/t15?,17-,19?,20+,21+,22-,23-/m1/s1.
What are the key properties of (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione?
(1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione has a molecular weight of 362.43 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,15S,16S,18R)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-3,6,8(10),13-tetraene-15,5'-oxolane]-2',5-dione is sourced from PubChem (CID 10109275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).