methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate

C18H30O5 — CID 139555354

IUPACmethyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate
SMILESC=C(CC)[C@H](C(=O)OC)[C@@]1(C)CC(O)C(=C)[C@](O)(CC(C)O)C1
InChIInChI=1S/C18H30O5/c1-7-11(2)15(16(21)23-6)17(5)9-14(20)13(4)18(22,10-17)8-12(3)19/h12,14-15,19-20,22H,2,4,7-10H2,1,3,5-6H3/t12?,14?,15-,17+,18+/m1/s1
InChIKeyAMUCLPYAXLDXLW-GMLFPRLVSA-N
MW326.43 g/mol
LogP1.96
Rot. Bonds6

About methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate

methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate (PubChem CID 139555354) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate
PubChem CID139555354
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Namemethyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate
SMILESC=C(CC)[C@H](C(=O)OC)[C@@]1(C)CC(O)C(=C)[C@](O)(CC(C)O)C1
InChIInChI=1S/C18H30O5/c1-7-11(2)15(16(21)23-6)17(5)9-14(20)13(4)18(22,10-17)8-12(3)19/h12,14-15,19-20,22H,2,4,7-10H2,1,3,5-6H3/t12?,14?,15-,17+,18+/m1/s1
InChIKeyAMUCLPYAXLDXLW-GMLFPRLVSA-N
XLogP1.96
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate?
The IUPAC name of methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate (CID 139555354) is methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate.
What is the SMILES notation for methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate?
The canonical SMILES for methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate is C=C(CC)[C@H](C(=O)OC)[C@@]1(C)CC(O)C(=C)[C@](O)(CC(C)O)C1.
What is the InChIKey of methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate?
The InChIKey is AMUCLPYAXLDXLW-GMLFPRLVSA-N. The full InChI is InChI=1S/C18H30O5/c1-7-11(2)15(16(21)23-6)17(5)9-14(20)13(4)18(22,10-17)8-12(3)19/h12,14-15,19-20,22H,2,4,7-10H2,1,3,5-6H3/t12?,14?,15-,17+,18+/m1/s1.
What are the key properties of methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate?
methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate has a molecular weight of 326.43 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S,3R)-3,5-dihydroxy-3-(2-hydroxypropyl)-1-methyl-4-methylidenecyclohexyl]-3-methylidenepentanoate is sourced from PubChem (CID 139555354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).