5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

C22H38O4 — CID 56612419

IUPAC5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(C)CC[C@H](O)[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C22H38O4/c1-3-4-7-15(2)10-11-19(23)22-18-13-16(8-5-6-9-21(25)26)12-17(18)14-20(22)24/h8,15,17-20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,17-,18-,19-,20+,22+/m0/s1
InChIKeyKVVWKWULKHQXDJ-JZMUZCDLSA-N
MW366.54 g/mol
LogP4.54
Rot. Bonds11

About 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid

5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (PubChem CID 56612419) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
PubChem CID56612419
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
SMILESCCCCC(C)CC[C@H](O)[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O
InChIInChI=1S/C22H38O4/c1-3-4-7-15(2)10-11-19(23)22-18-13-16(8-5-6-9-21(25)26)12-17(18)14-20(22)24/h8,15,17-20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,17-,18-,19-,20+,22+/m0/s1
InChIKeyKVVWKWULKHQXDJ-JZMUZCDLSA-N
XLogP4.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid with MolForge

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Related Compounds

5-[(3aS,4R)-5-hydroxy-4-(3-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54496112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 175047112
(5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E)-3-hydroxy-4-methylnon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 70586309
(5E)-5-[(3aS,5R,6aS)-5-hydroxy-4-[(3R,4S)-3-hydroxy-4-methyloct-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 101341593
5-[(3aS,4R,5R,6aR)-4-[(3R)-5-ethyl-3-hydroxyoct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 54291362
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 178183952
(5E)-5-[(3aS,4R,5S,6aR)-5-hydroxy-4-[(E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 95065604
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828405
(5E)-5-[(3aS,4R,5R,6aR)-4-[(E,3R)-5-cyclohexyl-3-hydroxyhex-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828412
(5E)-5-[(3aS,4R,5R,6aR)-5-hydroxy-4-[(E,3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 22828418
5-[5-hydroxy-4-[2-(1-hydroxycyclohexyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid
CID 74764626
[(1S)-1-phenylethyl] (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methylhex-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70805787

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The IUPAC name of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid (CID 56612419) is 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The canonical SMILES for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is CCCCC(C)CC[C@H](O)[C@H]1[C@H]2CC(=CCCCC(=O)O)C[C@H]2C[C@H]1O.
What is the InChIKey of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
The InChIKey is KVVWKWULKHQXDJ-JZMUZCDLSA-N. The full InChI is InChI=1S/C22H38O4/c1-3-4-7-15(2)10-11-19(23)22-18-13-16(8-5-6-9-21(25)26)12-17(18)14-20(22)24/h8,15,17-20,22-24H,3-7,9-14H2,1-2H3,(H,25,26)/t15?,17-,18-,19-,20+,22+/m0/s1.
What are the key properties of 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid?
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid has a molecular weight of 366.54 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(1S)-1-hydroxy-4-methyloctyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acid is sourced from PubChem (CID 56612419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).