(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione

C22H26O4 — CID 10665833

IUPAC(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione
SMILESC[C@]12C=CC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H26O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h3,7,11,13-14,17-19H,4-6,8-10H2,1-2H3/t13-,14-,17+,18+,19-,20+,21-,22+/m0/s1
InChIKeyQADTXUIKLLNYHD-VRQGMAQHSA-N
MW354.45 g/mol
LogP3.36
Rot. Bonds

About (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione

(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione (PubChem CID 10665833) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione.

Molecular Properties

Compound Name(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione
PubChem CID10665833
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione
SMILESC[C@]12C=CC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1
InChIInChI=1S/C22H26O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h3,7,11,13-14,17-19H,4-6,8-10H2,1-2H3/t13-,14-,17+,18+,19-,20+,21-,22+/m0/s1
InChIKeyQADTXUIKLLNYHD-VRQGMAQHSA-N
XLogP3.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione with MolForge

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Related Compounds

10,13-dimethylspiro[9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 13424703
(4'R,5R,10'R,14'S)-10',14'-dimethylspiro[oxolane-5,15'-pentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-ene]-2,7'-dione
CID 50909327
(7R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 154701382
(7S)-10,13-dimethyl-7-sulfanylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 58022642
[(1R,3aS,3bR,4S,5S,9aR,9bS,11aS)-5-chloro-9a,11a-dimethyl-5',7-dioxospiro[2,3,3a,3b,4,5,9,9b,10,11-decahydroindeno[4,5-h]isochromene-1,2'-oxolane]-4-yl] acetate
CID 10717815
S-[(9R,10S,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90660429
CID 46241821
CID 46241821
S-[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 53485777
(8R,9R,10R,13S,14S,17R)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 7091688
(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
S-[(13R,14S)-10,13-dimethyl-3,5'-dioxospiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate
CID 90878891
(7S)-10,13-dimethyl-7-methylsulfanylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91596773

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione?
The IUPAC name of (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione (CID 10665833) is (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione.
What is the SMILES notation for (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione?
The canonical SMILES for (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione is C[C@]12C=CC(=O)C=C1[C@H]1O[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1.
What is the InChIKey of (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione?
The InChIKey is QADTXUIKLLNYHD-VRQGMAQHSA-N. The full InChI is InChI=1S/C22H26O4/c1-20-7-3-12(23)11-15(20)18-19(25-18)17-13(20)4-8-21(2)14(17)5-9-22(21)10-6-16(24)26-22/h3,7,11,13-14,17-19H,4-6,8-10H2,1-2H3/t13-,14-,17+,18+,19-,20+,21-,22+/m0/s1.
What are the key properties of (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione?
(1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione has a molecular weight of 354.45 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,10R,11S,14S,15R,18S)-10,14-dimethylspiro[3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-5,8-diene-15,5'-oxolane]-2',7-dione is sourced from PubChem (CID 10665833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).