(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

C23H32O6 — CID 75411912

IUPAC(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23?/m1/s1
InChIKeyWQJXWXRSOBXAGZ-ZGUWDZGWSA-N
MW404.50 g/mol
LogP3.17
Rot. Bonds6

About (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (PubChem CID 75411912) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
PubChem CID75411912
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESC/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12
InChIInChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23?/m1/s1
InChIKeyWQJXWXRSOBXAGZ-ZGUWDZGWSA-N
XLogP3.17
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The IUPAC name of (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (CID 75411912) is (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The canonical SMILES for (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12.
What is the InChIKey of (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The InChIKey is WQJXWXRSOBXAGZ-ZGUWDZGWSA-N. The full InChI is InChI=1S/C23H32O6/c1-5-6-7-8-9-11-18(25)29-17-14-16(15-24)23(28,20(26)27)22(4)13-10-12-21(2,3)19(17)22/h5-9,11,14,17,19,24,28H,10,12-13,15H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22+,23?/m1/s1.
What are the key properties of (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
(4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid has a molecular weight of 404.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-1-hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 75411912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).