(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione

C19H24O6 — CID 162948862

IUPAC(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILESC/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C
InChIInChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13-,15-,17+,18+,19+/m0/s1
InChIKeyLOILTCBRRAVDAF-CTTWEULISA-N
MW348.40 g/mol
LogP1.87
Rot. Bonds1

About (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione

(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione (PubChem CID 162948862) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione.

Molecular Properties

Compound Name(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
PubChem CID162948862
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILESC/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C
InChIInChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13-,15-,17+,18+,19+/m0/s1
InChIKeyLOILTCBRRAVDAF-CTTWEULISA-N
XLogP1.87
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione with MolForge

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Related Compounds

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[(2Z,4R,8R,9R,11R)-2-(hydroxymethyl)-11-methyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
The IUPAC name of (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione (CID 162948862) is (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione.
What is the SMILES notation for (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
The canonical SMILES for (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione is C/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C.
What is the InChIKey of (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
The InChIKey is LOILTCBRRAVDAF-CTTWEULISA-N. The full InChI is InChI=1S/C19H24O6/c1-9(2)19(22)18(5)15-12(23-16(18)21)6-10(3)11-7-14(20)17(4,24-11)8-13(15)25-19/h6-7,9,12-13,15,22H,8H2,1-5H3/b10-6-/t12-,13-,15-,17+,18+,19+/m0/s1.
What are the key properties of (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
(1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione has a molecular weight of 348.40 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7Z,9S,12S,13R,15R)-13-hydroxy-3,7,12-trimethyl-13-propan-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione is sourced from PubChem (CID 162948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).