2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

C20H32O4S — CID 70492554

IUPAC2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC/C=C/CC(O)C=C[C@H]1[C@@H]2CC(CCSCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O4S/c1-2-3-4-5-16(21)6-7-17-18-11-14(8-9-25-13-20(23)24)10-15(18)12-19(17)22/h3-4,6-7,14-19,21-22H,2,5,8-13H2,1H3,(H,23,24)/b4-3+,7-6?/t14?,15-,16?,17+,18-,19+/m1/s1
InChIKeyQFJZNFOMVDYVRU-XKCVIPGDSA-N
MW368.54 g/mol
LogP3.49
Rot. Bonds10

About 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid

2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (PubChem CID 70492554) has the molecular formula C20H32O4S and a molecular weight of 368.54 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
PubChem CID70492554
Molecular FormulaC20H32O4S
Molecular Weight368.54 g/mol
Exact Mass368.20
IUPAC Name2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
SMILESCC/C=C/CC(O)C=C[C@H]1[C@@H]2CC(CCSCC(=O)O)C[C@@H]2C[C@@H]1O
InChIInChI=1S/C20H32O4S/c1-2-3-4-5-16(21)6-7-17-18-11-14(8-9-25-13-20(23)24)10-15(18)12-19(17)22/h3-4,6-7,14-19,21-22H,2,5,8-13H2,1H3,(H,23,24)/b4-3+,7-6?/t14?,15-,16?,17+,18-,19+/m1/s1
InChIKeyQFJZNFOMVDYVRU-XKCVIPGDSA-N
XLogP3.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[2-[(3aR,4S,5S,6aS)-4-(5-cyclopentyloxy-3-hydroxypent-1-enyl)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492648
2-[2-[(3aR,4R,5R,6aR)-5-hydroxy-4-[3-hydroxy-4-[(1S,3S)-3-methyl-3-propan-2-ylcyclohexyl]oxybut-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid
CID 70492567
5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]cyclopentyl]pentanoic acid
CID 171116154
3-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-pent-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoic acid
CID 90135301
3-[(1S,2R,3S)-3-hydroxy-2-[(1E,3R,5Z,8E,11Z)-3-hydroxytetradeca-1,5,8,11-tetraenyl]-5-oxocyclopentyl]propanoic acid
CID 131840638
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyocta-1,5-dienyl]cyclopentyl]-6-oxoheptanoic acid
CID 131864263
2-[2-[(3aR,4S,5S,6aS)-4-[4-(2-ethylphenyl)-3-hydroxybut-1-enyl]-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]acetic acid
CID 70516389
(5Z)-5-[(3aR,4R,5R,6aS)-5-hydroxy-4-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 5283049
(4Z,7R,8E)-9-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840356
(4Z,7S,8E)-9-[(1R,2R,3S,5R)-3,5-dihydroxy-2-[(2Z,5Z)-octa-2,5-dienyl]cyclopentyl]-7-hydroxynona-4,8-dienoic acid
CID 131840361
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(1E,3R,5E)-3-hydroxyocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid
CID 124586049
5-[(1R,2S,3S)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopentyl]pentanoic acid
CID 171116212

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid (CID 70492554) is 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is CC/C=C/CC(O)C=C[C@H]1[C@@H]2CC(CCSCC(=O)O)C[C@@H]2C[C@@H]1O.
What is the InChIKey of 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
The InChIKey is QFJZNFOMVDYVRU-XKCVIPGDSA-N. The full InChI is InChI=1S/C20H32O4S/c1-2-3-4-5-16(21)6-7-17-18-11-14(8-9-25-13-20(23)24)10-15(18)12-19(17)22/h3-4,6-7,14-19,21-22H,2,5,8-13H2,1H3,(H,23,24)/b4-3+,7-6?/t14?,15-,16?,17+,18-,19+/m1/s1.
What are the key properties of 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid?
2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid has a molecular weight of 368.54 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,5S,6aR)-5-hydroxy-4-[(5E)-3-hydroxyocta-1,5-dienyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethylsulfanyl]acetic acid is sourced from PubChem (CID 70492554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).