(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid

C12H19NO3S — CID 146174796

IUPAC(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid
SMILESC=C/C=C1/CC(CO)[C@@H](C)N(S(=O)O)/C1=C/C
InChIInChI=1S/C12H19NO3S/c1-4-6-10-7-11(8-14)9(3)13(17(15)16)12(10)5-2/h4-6,9,11,14H,1,7-8H2,2-3H3,(H,15,16)/b10-6-,12-5+/t9-,11?/m1/s1
InChIKeyMBFOEIBCVLSSPD-RSAZVNQYSA-N
MW257.35 g/mol
LogP1.84
Rot. Bonds3

About (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid

(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid (PubChem CID 146174796) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid.

Molecular Properties

Compound Name(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid
PubChem CID146174796
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid
SMILESC=C/C=C1/CC(CO)[C@@H](C)N(S(=O)O)/C1=C/C
InChIInChI=1S/C12H19NO3S/c1-4-6-10-7-11(8-14)9(3)13(17(15)16)12(10)5-2/h4-6,9,11,14H,1,7-8H2,2-3H3,(H,15,16)/b10-6-,12-5+/t9-,11?/m1/s1
InChIKeyMBFOEIBCVLSSPD-RSAZVNQYSA-N
XLogP1.84
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid?
The IUPAC name of (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid (CID 146174796) is (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid.
What is the SMILES notation for (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid?
The canonical SMILES for (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid is C=C/C=C1/CC(CO)[C@@H](C)N(S(=O)O)/C1=C/C.
What is the InChIKey of (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid?
The InChIKey is MBFOEIBCVLSSPD-RSAZVNQYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-4-6-10-7-11(8-14)9(3)13(17(15)16)12(10)5-2/h4-6,9,11,14H,1,7-8H2,2-3H3,(H,15,16)/b10-6-,12-5+/t9-,11?/m1/s1.
What are the key properties of (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid?
(2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid has a molecular weight of 257.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z,6R)-2-ethylidene-5-(hydroxymethyl)-6-methyl-3-prop-2-enylidenepiperidine-1-sulfinic acid is sourced from PubChem (CID 146174796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).