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

C20H24O7 — CID 162937348

IUPAC(1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILESC/C=C(\C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23
InChIInChI=1S/C20H24O7/c1-5-10(2)20(24)19(4)16-13(25-17(19)23)6-11(9-21)12-7-15(22)18(3,26-12)8-14(16)27-20/h5-7,13-14,16,21,24H,8-9H2,1-4H3/b10-5+,11-6-/t13-,14+,16+,18-,19-,20-/m1/s1
InChIKeyAIZNIOVNQXYELM-ICOBNEJZSA-N
MW376.41 g/mol
LogP1.15
Rot. Bonds2

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

(1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione (PubChem CID 162937348) has the molecular formula C20H24O7 and a molecular weight of 376.41 g/mol. Its IUPAC name is (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-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,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
PubChem CID162937348
Molecular FormulaC20H24O7
Molecular Weight376.41 g/mol
Exact Mass376.15
IUPAC Name(1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
SMILESC/C=C(\C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23
InChIInChI=1S/C20H24O7/c1-5-10(2)20(24)19(4)16-13(25-17(19)23)6-11(9-21)12-7-15(22)18(3,26-12)8-14(16)27-20/h5-7,13-14,16,21,24H,8-9H2,1-4H3/b10-5+,11-6-/t13-,14+,16+,18-,19-,20-/m1/s1
InChIKeyAIZNIOVNQXYELM-ICOBNEJZSA-N
XLogP1.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Butenoic acid, 2-methyl-, (3aR,4R,6R,10Z,11aR)-2,3,3a,4,5,6,7,11a-octahydro-10-(hydroxymethyl)-6-methyl-3-methylene-2,7-dioxo-6,9-epoxycyclodeca(b)furan-4-yl ester, (2Z)-
CID 5281430
Goyazensolide
CID 5358393
Centratherin
CID 44409502
[(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
CID 14807487
Lobatin B
CID 6440752
Brevione H
CID 44139746
15-acetoxy-eremantholide B
CID 44398297
Lychnophorolide B
CID 44398291
(7Z)-13-hydroxy-3,7,12-trimethyl-13-prop-1-en-2-yl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
CID 5841029
(2aS,3R,4aS,6R,10Z,11aR,11bR)-2a,3,5,6,11a,11b-Hexahydro-3-hydroxy-2a,6,10-trimethyl-3-(1-methylethenyl)-6,9-epoxy-2H-1,4-dioxacyclodeca(cd)pentalene-2,7(4aH)-dione
CID 20835084
[7-(methoxymethyl)-11-methyl-2-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] (Z)-2-methylbut-2-enoate
CID 71694470
[(2Z,4R,8R,9S,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] 2-(prop-2-ynoxymethyl)prop-2-enoate
CID 168280370

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-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,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione (CID 162937348) is (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-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,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-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,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione is C/C=C(\C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23.
What is the InChIKey of (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
The InChIKey is AIZNIOVNQXYELM-ICOBNEJZSA-N. The full InChI is InChI=1S/C20H24O7/c1-5-10(2)20(24)19(4)16-13(25-17(19)23)6-11(9-21)12-7-15(22)18(3,26-12)8-14(16)27-20/h5-7,13-14,16,21,24H,8-9H2,1-4H3/b10-5+,11-6-/t13-,14+,16+,18-,19-,20-/m1/s1.
What are the key properties of (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione?
(1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione has a molecular weight of 376.41 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7Z,9R,12S,13R,15R)-13-[(E)-but-2-en-2-yl]-13-hydroxy-7-(hydroxymethyl)-3,12-dimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione is sourced from PubChem (CID 162937348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).