(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one

C17H22O4 — CID 156580612

IUPAC(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
SMILESCC[C@H](C)[C@@H]1O[C@@H]2O[C@@H](C)Cc3cc(O)c(C)c(c32)C1=O
InChIInChI=1S/C17H22O4/c1-5-8(2)16-15(19)13-10(4)12(18)7-11-6-9(3)20-17(21-16)14(11)13/h7-9,16-18H,5-6H2,1-4H3/t8-,9-,16-,17-/m0/s1
InChIKeyJUYMRCCNIQTZTJ-XLMPQJIHSA-N
MW290.36 g/mol
LogP3.29
Rot. Bonds2

About (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one

(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one (PubChem CID 156580612) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one.

Molecular Properties

Compound Name(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
PubChem CID156580612
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one
SMILESCC[C@H](C)[C@@H]1O[C@@H]2O[C@@H](C)Cc3cc(O)c(C)c(c32)C1=O
InChIInChI=1S/C17H22O4/c1-5-8(2)16-15(19)13-10(4)12(18)7-11-6-9(3)20-17(21-16)14(11)13/h7-9,16-18H,5-6H2,1-4H3/t8-,9-,16-,17-/m0/s1
InChIKeyJUYMRCCNIQTZTJ-XLMPQJIHSA-N
XLogP3.29
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The IUPAC name of (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one (CID 156580612) is (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one.
What is the SMILES notation for (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The canonical SMILES for (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one is CC[C@H](C)[C@@H]1O[C@@H]2O[C@@H](C)Cc3cc(O)c(C)c(c32)C1=O.
What is the InChIKey of (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
The InChIKey is JUYMRCCNIQTZTJ-XLMPQJIHSA-N. The full InChI is InChI=1S/C17H22O4/c1-5-8(2)16-15(19)13-10(4)12(18)7-11-6-9(3)20-17(21-16)14(11)13/h7-9,16-18H,5-6H2,1-4H3/t8-,9-,16-,17-/m0/s1.
What are the key properties of (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one?
(1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one has a molecular weight of 290.36 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,11S)-3-[(2S)-butan-2-yl]-7-hydroxy-6,11-dimethyl-2,12-dioxatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-one is sourced from PubChem (CID 156580612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).