methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate

C20H28O5 — CID 10593854

IUPACmethyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCCO)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H28O5/c1-11-9-19-10-13(11)5-6-14(19)20(7-4-8-21)15(12(2)17(22)25-20)16(19)18(23)24-3/h12-16,21H,1,4-10H2,2-3H3/t12-,13+,14+,15-,16+,19-,20+/m0/s1
InChIKeyRGMKLZADZREJRW-ZAEKHFETSA-N
MW348.44 g/mol
LogP2.47
Rot. Bonds4

About methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate

methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate (PubChem CID 10593854) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate
PubChem CID10593854
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCCO)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H28O5/c1-11-9-19-10-13(11)5-6-14(19)20(7-4-8-21)15(12(2)17(22)25-20)16(19)18(23)24-3/h12-16,21H,1,4-10H2,2-3H3/t12-,13+,14+,15-,16+,19-,20+/m0/s1
InChIKeyRGMKLZADZREJRW-ZAEKHFETSA-N
XLogP2.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate 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

Gibberellin A4
CID 92109
Gibberellin A7
CID 92782
Gibberellin A1
CID 5280379
Gibberellin A20
CID 5280481
Gibberellin A9
CID 5281984
Gibberellin A34
CID 5281987
Gibberellin A5
CID 5281988
Gibberellin A44
CID 5460372
Gibberellin A29
CID 14605548
Gibberellin A51
CID 5281985
(1alpha,3beta,4aalpha,4bbeta,10beta)-3,7-Dihydroxy-1,4a-dimethyl-8-methylenegibbane-1,10-dicarboxylic acid
CID 25203278
gibberellin A98
CID 101997919

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate (CID 10593854) is methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate is C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCCO)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate?
The InChIKey is RGMKLZADZREJRW-ZAEKHFETSA-N. The full InChI is InChI=1S/C20H28O5/c1-11-9-19-10-13(11)5-6-14(19)20(7-4-8-21)15(12(2)17(22)25-20)16(19)18(23)24-3/h12-16,21H,1,4-10H2,2-3H3/t12-,13+,14+,15-,16+,19-,20+/m0/s1.
What are the key properties of methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate?
methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4S,7S,8R,11R)-7-(3-hydroxypropyl)-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecane-2-carboxylate is sourced from PubChem (CID 10593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).