(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

C31H40O8 — CID 6438424

IUPAC(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
SMILESCC(=C/C=C/C(=O)O)/C=C/C=C(\C)C(O)C(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)O[C@@H](O)CC(=O)[C@]3(C)[C@H]21
InChIInChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1
InChIKeyYKPRQPBIYQBKND-YEFXOKEYSA-N
MW540.65 g/mol
LogP4.21
Rot. Bonds8

About (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid

(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid (PubChem CID 6438424) has the molecular formula C31H40O8 and a molecular weight of 540.65 g/mol. Its IUPAC name is (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.

Molecular Properties

Compound Name(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
PubChem CID6438424
Molecular FormulaC31H40O8
Molecular Weight540.65 g/mol
Exact Mass540.27
IUPAC Name(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
SMILESCC(=C/C=C/C(=O)O)/C=C/C=C(\C)C(O)C(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)O[C@@H](O)CC(=O)[C@]3(C)[C@H]21
InChIInChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1
InChIKeyYKPRQPBIYQBKND-YEFXOKEYSA-N
XLogP4.21
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid with MolForge

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Launch Full Analysis

Related Compounds

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(2E,4E,6E,8E,10R,11S)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid
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[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl] (E,2S,3R)-3-hydroxy-2,4-dimethyl-8-oxonon-4-enoate
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Halstoctacosanolide A
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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid?
The IUPAC name of (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid (CID 6438424) is (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid.
What is the SMILES notation for (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid?
The canonical SMILES for (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid is CC(=C/C=C/C(=O)O)/C=C/C=C(\C)C(O)C(C)C(=O)O[C@H]1C[C@H](C)C=C2C=C[C@@]3(C)O[C@@H](O)CC(=O)[C@]3(C)[C@H]21.
What is the InChIKey of (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid?
The InChIKey is YKPRQPBIYQBKND-YEFXOKEYSA-N. The full InChI is InChI=1S/C31H40O8/c1-18(10-8-12-25(33)34)9-7-11-20(3)28(36)21(4)29(37)38-23-16-19(2)15-22-13-14-30(5)31(6,27(22)23)24(32)17-26(35)39-30/h7-15,19,21,23,26-28,35-36H,16-17H2,1-6H3,(H,33,34)/b9-7+,12-8+,18-10-,20-11+/t19-,21?,23+,26-,27-,28?,30-,31-/m1/s1.
What are the key properties of (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid?
(2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid has a molecular weight of 540.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E,8E)-12-[[(3R,4aR,8S,10S,10aS,10bR)-3-hydroxy-4a,8,10b-trimethyl-1-oxo-2,3,8,9,10,10a-hexahydrobenzo[f]chromen-10-yl]oxy]-10-hydroxy-5,9,11-trimethyl-12-oxododeca-2,4,6,8-tetraenoic acid is sourced from PubChem (CID 6438424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).