(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

C29H40O6 — CID 143815034

IUPAC(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESCO[C@H]1[C@H]([C@H](C)[C@@H](CC=C(C)C)C2CC2)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIInChI=1S/C29H40O6/c1-20(2)13-16-23(22-14-15-22)21(3)27-28(33-4)24(17-18-29(27)19-34-29)35-26(32)12-10-8-6-5-7-9-11-25(30)31/h5-13,21-24,27-28H,14-19H2,1-4H3,(H,30,31)/b7-5+,8-6+,11-9+,12-10+/t21-,23-,24-,27+,28-,29+/m1/s1
InChIKeyPHQXPVVYWNHPRA-HTHFKVCOSA-N
MW484.63 g/mol
LogP5.42
Rot. Bonds12

About (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid

(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid (PubChem CID 143815034) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
PubChem CID143815034
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
SMILESCO[C@H]1[C@H]([C@H](C)[C@@H](CC=C(C)C)C2CC2)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2
InChIInChI=1S/C29H40O6/c1-20(2)13-16-23(22-14-15-22)21(3)27-28(33-4)24(17-18-29(27)19-34-29)35-26(32)12-10-8-6-5-7-9-11-25(30)31/h5-13,21-24,27-28H,14-19H2,1-4H3,(H,30,31)/b7-5+,8-6+,11-9+,12-10+/t21-,23-,24-,27+,28-,29+/m1/s1
InChIKeyPHQXPVVYWNHPRA-HTHFKVCOSA-N
XLogP5.42
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid (CID 143815034) is (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid is CO[C@H]1[C@H]([C@H](C)[C@@H](CC=C(C)C)C2CC2)[C@]2(CC[C@H]1OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CO2.
What is the InChIKey of (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
The InChIKey is PHQXPVVYWNHPRA-HTHFKVCOSA-N. The full InChI is InChI=1S/C29H40O6/c1-20(2)13-16-23(22-14-15-22)21(3)27-28(33-4)24(17-18-29(27)19-34-29)35-26(32)12-10-8-6-5-7-9-11-25(30)31/h5-13,21-24,27-28H,14-19H2,1-4H3,(H,30,31)/b7-5+,8-6+,11-9+,12-10+/t21-,23-,24-,27+,28-,29+/m1/s1.
What are the key properties of (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid?
(2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid has a molecular weight of 484.63 g/mol, XLogP of 5.42, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-10-[[(3R,4S,5S,6R)-4-[(2R,3S)-3-cyclopropyl-6-methylhept-5-en-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 143815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).