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

C23H30O6 — CID 38357600

IUPAC(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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(C=O)[C@@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C23H30O6/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/h5-9,11,14-15,17,19,28H,10,12-13H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22-,23+/m0/s1
InChIKeyYOWISNGQSRPIPP-JQJRQDLFSA-N
MW402.49 g/mol
LogP3.37
Rot. Bonds6

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

(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 38357600) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 CID38357600
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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(C=O)[C@@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12
InChIInChI=1S/C23H30O6/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/h5-9,11,14-15,17,19,28H,10,12-13H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22-,23+/m0/s1
InChIKeyYOWISNGQSRPIPP-JQJRQDLFSA-N
XLogP3.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 38357600) is (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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(C=O)[C@@](O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12.
What is the InChIKey of (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 YOWISNGQSRPIPP-JQJRQDLFSA-N. The full InChI is InChI=1S/C23H30O6/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/h5-9,11,14-15,17,19,28H,10,12-13H2,1-4H3,(H,26,27)/b6-5+,8-7+,11-9+/t17-,19+,22-,23+/m0/s1.
What are the key properties of (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 402.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,4aR,8aS)-2-formyl-1-hydroxy-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 38357600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).