(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

C16H18O5 — CID 44613789

IUPAC(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESC[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OCC4=CC(OC1=O)C23
InChIInChI=1S/C16H18O5/c1-15-5-9(17)6-16(2)13(15)11(21-14(16)19)3-8-7-20-12(18)4-10(8)15/h3-4,9,11,13,17H,5-7H2,1-2H3/t9-,11?,13?,15+,16-/m0/s1
InChIKeyNQUNKSRIHYKOIX-LVIHGKQSSA-N
MW290.31 g/mol
LogP1.12
Rot. Bonds

About (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (PubChem CID 44613789) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.

Molecular Properties

Compound Name(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
PubChem CID44613789
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESC[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OCC4=CC(OC1=O)C23
InChIInChI=1S/C16H18O5/c1-15-5-9(17)6-16(2)13(15)11(21-14(16)19)3-8-7-20-12(18)4-10(8)15/h3-4,9,11,13,17H,5-7H2,1-2H3/t9-,11?,13?,15+,16-/m0/s1
InChIKeyNQUNKSRIHYKOIX-LVIHGKQSSA-N
XLogP1.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The IUPAC name of (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (CID 44613789) is (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.
What is the SMILES notation for (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The canonical SMILES for (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OCC4=CC(OC1=O)C23.
What is the InChIKey of (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The InChIKey is NQUNKSRIHYKOIX-LVIHGKQSSA-N. The full InChI is InChI=1S/C16H18O5/c1-15-5-9(17)6-16(2)13(15)11(21-14(16)19)3-8-7-20-12(18)4-10(8)15/h3-4,9,11,13,17H,5-7H2,1-2H3/t9-,11?,13?,15+,16-/m0/s1.
What are the key properties of (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
(1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione has a molecular weight of 290.31 g/mol, XLogP of 1.12, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,12S,14S)-14-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is sourced from PubChem (CID 44613789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).