(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione

C24H32O6S — CID 90923579

IUPAC(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
SMILESCCS(=O)(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C24H32O6S/c1-4-31(27,28)17-12-14-11-15(25)5-8-21(14,2)24-18(29-24)13-22(3)16(20(17)24)6-9-23(22)10-7-19(26)30-23/h12,16-18,20H,4-11,13H2,1-3H3/t16?,17?,18-,20?,21+,22+,23-,24-/m1/s1
InChIKeyGDVYXRXLYIHYKM-HWQAIHRHSA-N
MW448.58 g/mol
LogP3.14
Rot. Bonds2

About (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione

(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione (PubChem CID 90923579) has the molecular formula C24H32O6S and a molecular weight of 448.58 g/mol. Its IUPAC name is (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione.

Molecular Properties

Compound Name(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
PubChem CID90923579
Molecular FormulaC24H32O6S
Molecular Weight448.58 g/mol
Exact Mass448.19
IUPAC Name(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
SMILESCCS(=O)(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13
InChIInChI=1S/C24H32O6S/c1-4-31(27,28)17-12-14-11-15(25)5-8-21(14,2)24-18(29-24)13-22(3)16(20(17)24)6-9-23(22)10-7-19(26)30-23/h12,16-18,20H,4-11,13H2,1-3H3/t16?,17?,18-,20?,21+,22+,23-,24-/m1/s1
InChIKeyGDVYXRXLYIHYKM-HWQAIHRHSA-N
XLogP3.14
TPSA90.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione with MolForge

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Related Compounds

methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868
methyl 3-[(1R,2S,9R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-yl]prop-2-enoate
CID 90775511
(1R,14R)-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione
CID 91147075
(1R,2S,10R,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-ene-15,5'-oxolane]-2',5-dione
CID 91170503
(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
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788
methyl (1R,2S,10R,11S,14R,15S)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 134695348
methyl (2S,10R,11S,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58606549
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
CID 89374453
(2S,14R,15S,17S)-N,2,15-trimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxamide
CID 22833809
(1R,2S,9R,10R,11S,14R,15S,17R)-2,15-dimethyl-9-(2-oxoacetyl)spiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,5'-oxolane]-2',5-dione;rubidium(1+)
CID 59769803

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione?
The IUPAC name of (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione (CID 90923579) is (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione.
What is the SMILES notation for (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione?
The canonical SMILES for (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione is CCS(=O)(=O)C1C=C2CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)C(CC[C@@]24CCC(=O)O4)C13.
What is the InChIKey of (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione?
The InChIKey is GDVYXRXLYIHYKM-HWQAIHRHSA-N. The full InChI is InChI=1S/C24H32O6S/c1-4-31(27,28)17-12-14-11-15(25)5-8-21(14,2)24-18(29-24)13-22(3)16(20(17)24)6-9-23(22)10-7-19(26)30-23/h12,16-18,20H,4-11,13H2,1-3H3/t16?,17?,18-,20?,21+,22+,23-,24-/m1/s1.
What are the key properties of (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione?
(1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione has a molecular weight of 448.58 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,9R,14R,15S,17R)-9-ethylsulfonyl-2,15-dimethylspiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,5'-oxolane]-2',5-dione is sourced from PubChem (CID 90923579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).