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

C18H30O6 — CID 139589466

IUPAC(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
SMILESC[C@H]1[C@@H](O)[C@H](C)[C@]2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O[C@H]1[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C18H30O6/c1-9(6-7-15(20)21)17-11(3)16(22)12(4)18(24-17)8-14(19)10(2)13(5)23-18/h6-7,9-14,16-17,19,22H,8H2,1-5H3,(H,20,21)/b7-6+/t9-,10+,11-,12-,13+,14+,16+,17-,18-/m0/s1
InChIKeyLLALUPXXNUSSKT-DBVHRIDCSA-N
MW342.43 g/mol
LogP1.80
Rot. Bonds3

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

(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid (PubChem CID 139589466) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-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)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
PubChem CID139589466
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid
SMILESC[C@H]1[C@@H](O)[C@H](C)[C@]2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O[C@H]1[C@@H](C)/C=C/C(=O)O
InChIInChI=1S/C18H30O6/c1-9(6-7-15(20)21)17-11(3)16(22)12(4)18(24-17)8-14(19)10(2)13(5)23-18/h6-7,9-14,16-17,19,22H,8H2,1-5H3,(H,20,21)/b7-6+/t9-,10+,11-,12-,13+,14+,16+,17-,18-/m0/s1
InChIKeyLLALUPXXNUSSKT-DBVHRIDCSA-N
XLogP1.80
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 51.80
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)-4,10-dihydroxy-3,5,8,9-tetramethyl-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)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid (CID 139589466) is (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-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)-4,10-dihydroxy-3,5,8,9-tetramethyl-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)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid is C[C@H]1[C@@H](O)[C@H](C)[C@]2(C[C@@H](O)[C@H](C)[C@@H](C)O2)O[C@H]1[C@@H](C)/C=C/C(=O)O.
What is the InChIKey of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
The InChIKey is LLALUPXXNUSSKT-DBVHRIDCSA-N. The full InChI is InChI=1S/C18H30O6/c1-9(6-7-15(20)21)17-11(3)16(22)12(4)18(24-17)8-14(19)10(2)13(5)23-18/h6-7,9-14,16-17,19,22H,8H2,1-5H3,(H,20,21)/b7-6+/t9-,10+,11-,12-,13+,14+,16+,17-,18-/m0/s1.
What are the key properties of (E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid?
(E,4S)-4-[(2S,3S,4R,5S,6S,8R,9S,10R)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid has a molecular weight of 342.43 g/mol, XLogP of 1.80, 3 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)-4,10-dihydroxy-3,5,8,9-tetramethyl-1,7-dioxaspiro[5.5]undecan-2-yl]pent-2-enoic acid is sourced from PubChem (CID 139589466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).