(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

C19H28O5 — CID 156582702

IUPAC(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCCC(C)[C@@]12OC[C@@H](C(C)C(C)O)[C@@H]1Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C19H28O5/c1-6-10(2)19-16(15(9-22-19)12(4)13(5)20)8-14-17(24-19)7-11(3)23-18(14)21/h7,10,12-13,15-16,20H,6,8-9H2,1-5H3/t10?,12?,13?,15-,16-,19-/m0/s1
InChIKeyKFGVAOTZLKUXAN-HSGQKLQUSA-N
MW336.43 g/mol
LogP2.91
Rot. Bonds4

About (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one

(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (PubChem CID 156582702) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.

Molecular Properties

Compound Name(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
PubChem CID156582702
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one
SMILESCCC(C)[C@@]12OC[C@@H](C(C)C(C)O)[C@@H]1Cc1c(cc(C)oc1=O)O2
InChIInChI=1S/C19H28O5/c1-6-10(2)19-16(15(9-22-19)12(4)13(5)20)8-14-17(24-19)7-11(3)23-18(14)21/h7,10,12-13,15-16,20H,6,8-9H2,1-5H3/t10?,12?,13?,15-,16-,19-/m0/s1
InChIKeyKFGVAOTZLKUXAN-HSGQKLQUSA-N
XLogP2.91
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The IUPAC name of (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one (CID 156582702) is (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one.
What is the SMILES notation for (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The canonical SMILES for (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is CCC(C)[C@@]12OC[C@@H](C(C)C(C)O)[C@@H]1Cc1c(cc(C)oc1=O)O2.
What is the InChIKey of (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
The InChIKey is KFGVAOTZLKUXAN-HSGQKLQUSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-10(2)19-16(15(9-22-19)12(4)13(5)20)8-14-17(24-19)7-11(3)23-18(14)21/h7,10,12-13,15-16,20H,6,8-9H2,1-5H3/t10?,12?,13?,15-,16-,19-/m0/s1.
What are the key properties of (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one?
(3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one has a molecular weight of 336.43 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7S)-3-butan-2-yl-6-(3-hydroxybutan-2-yl)-12-methyl-2,4,11-trioxatricyclo[7.4.0.03,7]trideca-1(9),12-dien-10-one is sourced from PubChem (CID 156582702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).