(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

C23H28O4 — CID 91170503

IUPAC(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
SMILESC[C@]12CCC(=O)CC1=C1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312
InChIInChI=1S/C23H28O4/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/h14-15,17,19H,3-11H2,1-2H3/t14-,15-,17?,19-,20-,21-,22+,23+/m0/s1
InChIKeyPBQKJWZATGGSJX-DMRBNLNESA-N
MW368.47 g/mol
LogP3.73
Rot. Bonds

About (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

(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 (PubChem CID 91170503) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91170503
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name(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
SMILESC[C@]12CCC(=O)CC1=C1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312
InChIInChI=1S/C23H28O4/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/h14-15,17,19H,3-11H2,1-2H3/t14-,15-,17?,19-,20-,21-,22+,23+/m0/s1
InChIKeyPBQKJWZATGGSJX-DMRBNLNESA-N
XLogP3.73
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.73
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,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 with MolForge

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Related Compounds

methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
CID 91193774
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
(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
(1R,7R,12R,17R)-6,11-dimethylspiro[8,19-dioxahexacyclo[15.2.1.01,6.07,9.07,16.011,15]icosane-12,5'-oxolane]-2',3,18-trione
CID 59653237
(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,8R,10S,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-ene-15,5'-oxolane]-2',5-dione
CID 59067657
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
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(=O)CC1=C1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)CC3O[C@]312.
What is the InChIKey of (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?
The InChIKey is PBQKJWZATGGSJX-DMRBNLNESA-N. The full InChI is InChI=1S/C23H28O4/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/h14-15,17,19H,3-11H2,1-2H3/t14-,15-,17?,19-,20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 368.47 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91170503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).