(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid

C19H32O6 — CID 139589465

IUPAC(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
SMILESCC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)/b8-7+/t10-,11-,12-,13+,14+,15+,17+,18-,19-/m0/s1
InChIKeyYCCKJDBCKPNDFZ-SIXBHZPHSA-N
MW356.46 g/mol
LogP2.19
Rot. Bonds4

About (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid

(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid (PubChem CID 139589465) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
PubChem CID139589465
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
SMILESCC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C
InChIInChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)/b8-7+/t10-,11-,12-,13+,14+,15+,17+,18-,19-/m0/s1
InChIKeyYCCKJDBCKPNDFZ-SIXBHZPHSA-N
XLogP2.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
The IUPAC name of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid (CID 139589465) is (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
The canonical SMILES for (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid is CC[C@H]1[C@H](O)C[C@@]2(O[C@@H]([C@@H](C)/C=C/C(=O)O)[C@@H](C)[C@@H](O)[C@@H]2C)O[C@@H]1C.
What is the InChIKey of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
The InChIKey is YCCKJDBCKPNDFZ-SIXBHZPHSA-N. The full InChI is InChI=1S/C19H32O6/c1-6-14-13(5)24-19(9-15(14)20)12(4)17(23)11(3)18(25-19)10(2)7-8-16(21)22/h7-8,10-15,17-18,20,23H,6,9H2,1-5H3,(H,21,22)/b8-7+/t10-,11-,12-,13+,14+,15+,17+,18-,19-/m0/s1.
What are the key properties of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-9-ethyl-4,10-dihydroxy-3,5,8-trimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid is sourced from PubChem (CID 139589465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).