(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione

C18H22O4 — CID 135035189

IUPAC(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione
SMILESCC1OC(=O)C2=C1O[C@@H]1C=C3CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C18H22O4/c1-9-13-8-11-6-4-5-7-12(11)18(9,3)16(19)14-15(22-13)10(2)21-17(14)20/h8-10,12-13H,4-7H2,1-3H3/t9-,10?,12-,13-,18-/m1/s1
InChIKeyYGKSOXITWRTINT-DCIKDFEZSA-N
MW302.37 g/mol
LogP2.93
Rot. Bonds

About (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione

(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione (PubChem CID 135035189) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione.

Molecular Properties

Compound Name(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione
PubChem CID135035189
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione
SMILESCC1OC(=O)C2=C1O[C@@H]1C=C3CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C
InChIInChI=1S/C18H22O4/c1-9-13-8-11-6-4-5-7-12(11)18(9,3)16(19)14-15(22-13)10(2)21-17(14)20/h8-10,12-13H,4-7H2,1-3H3/t9-,10?,12-,13-,18-/m1/s1
InChIKeyYGKSOXITWRTINT-DCIKDFEZSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione?
The IUPAC name of (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione (CID 135035189) is (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione.
What is the SMILES notation for (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione?
The canonical SMILES for (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione is CC1OC(=O)C2=C1O[C@@H]1C=C3CCCC[C@H]3[C@](C)(C2=O)[C@@H]1C.
What is the InChIKey of (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione?
The InChIKey is YGKSOXITWRTINT-DCIKDFEZSA-N. The full InChI is InChI=1S/C18H22O4/c1-9-13-8-11-6-4-5-7-12(11)18(9,3)16(19)14-15(22-13)10(2)21-17(14)20/h8-10,12-13H,4-7H2,1-3H3/t9-,10?,12-,13-,18-/m1/s1.
What are the key properties of (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione?
(1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione has a molecular weight of 302.37 g/mol, XLogP of 2.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,9R,17S)-1,12,17-trimethyl-10,13-dioxatetracyclo[7.7.1.02,7.011,15]heptadeca-7,11(15)-diene-14,16-dione is sourced from PubChem (CID 135035189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).