(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione

C16H16O5 — CID 44613658

IUPAC(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
SMILESC[C@]12C=CC[C@]3(C)C(=O)OC(C13)[C@H]1O[C@]13COC(=O)C=C32
InChIInChI=1S/C16H16O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h3-4,6,10-12H,5,7H2,1-2H3/t10?,11?,12-,14-,15+,16+/m1/s1
InChIKeySSBCRFWUKNDCSZ-ILZLHHLQSA-N
MW288.30 g/mol
LogP1.13
Rot. Bonds

About (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione

(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione (PubChem CID 44613658) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione.

Molecular Properties

Compound Name(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
PubChem CID44613658
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione
SMILESC[C@]12C=CC[C@]3(C)C(=O)OC(C13)[C@H]1O[C@]13COC(=O)C=C32
InChIInChI=1S/C16H16O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h3-4,6,10-12H,5,7H2,1-2H3/t10?,11?,12-,14-,15+,16+/m1/s1
InChIKeySSBCRFWUKNDCSZ-ILZLHHLQSA-N
XLogP1.13
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione with MolForge

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Related Compounds

(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
(1S,2R,4S,5R,10S,12S,14R,15R,18R)-5-(1-hydroxyethyl)-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 101244023
(1S,2R,4R,5R,10S,11R,13S,14R,15R,18R)-14-hydroxy-5-(1-hydroxypropan-2-yl)-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101285181
(1S,6S,9R,12S)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 10425124
(1S,6S,9R,16R)-6-methoxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 59954396
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(1S,4S,10S,12S,14R,15R,18R)-5-[(2R)-2-hydroxy-1-methylsulfonylpropan-2-yl]-10,15-dimethyl-3,6,13,17-tetraoxahexacyclo[8.7.1.02,4.04,9.012,14.015,18]octadec-8-ene-7,16-dione
CID 118701305
(1S,2S,5S,8S,9S,10R,13R,17S)-9-hydroxy-1,5,13-trimethyl-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecane-6,12-dione
CID 23252142
(1R,4R,5R)-4-cyclopropyl-1-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 139260403
(3aS,7aS)-7a-methyl-4,7-dihydro-3aH-2-benzofuran-1,3-dione
CID 95054967
(1S,2R,4S,5R,10S,11R,13S,14R,15R,18R)-5-[(2S)-1,2-dihydroxypropan-2-yl]-14-hydroxy-10,15-dimethyl-3,6,12,17-tetraoxahexacyclo[8.7.1.02,4.04,9.011,13.015,18]octadec-8-ene-7,16-dione
CID 101289526

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione?
The IUPAC name of (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione (CID 44613658) is (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione.
What is the SMILES notation for (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione?
The canonical SMILES for (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione is C[C@]12C=CC[C@]3(C)C(=O)OC(C13)[C@H]1O[C@]13COC(=O)C=C32.
What is the InChIKey of (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione?
The InChIKey is SSBCRFWUKNDCSZ-ILZLHHLQSA-N. The full InChI is InChI=1S/C16H16O5/c1-14-4-3-5-15(2)11(14)10(20-13(15)18)12-16(21-12)7-19-9(17)6-8(14)16/h3-4,6,10-12H,5,7H2,1-2H3/t10?,11?,12-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione?
(1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione has a molecular weight of 288.30 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,10S,14S)-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadeca-8,11-diene-7,15-dione is sourced from PubChem (CID 44613658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).