(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid

C21H32O4 — CID 155554913

IUPAC(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C21H32O4/c1-6-13(3)18-14(4)11-15-9-12(2)10-16(20(24)25)19(15)21(18,5)17(23)7-8-22/h6,11-12,15-16,18-19,22H,7-10H2,1-5H3,(H,24,25)/b13-6+/t12-,15-,16-,18+,19-,21+/m1/s1
InChIKeyLCAKZDTYAJEGJC-QPYQJHIMSA-N
MW348.48 g/mol
LogP3.85
Rot. Bonds5

About (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid

(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid (PubChem CID 155554913) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
PubChem CID155554913
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid
SMILESC/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C21H32O4/c1-6-13(3)18-14(4)11-15-9-12(2)10-16(20(24)25)19(15)21(18,5)17(23)7-8-22/h6,11-12,15-16,18-19,22H,7-10H2,1-5H3,(H,24,25)/b13-6+/t12-,15-,16-,18+,19-,21+/m1/s1
InChIKeyLCAKZDTYAJEGJC-QPYQJHIMSA-N
XLogP3.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The IUPAC name of (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid (CID 155554913) is (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid is C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
The InChIKey is LCAKZDTYAJEGJC-QPYQJHIMSA-N. The full InChI is InChI=1S/C21H32O4/c1-6-13(3)18-14(4)11-15-9-12(2)10-16(20(24)25)19(15)21(18,5)17(23)7-8-22/h6,11-12,15-16,18-19,22H,7-10H2,1-5H3,(H,24,25)/b13-6+/t12-,15-,16-,18+,19-,21+/m1/s1.
What are the key properties of (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid?
(1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid has a molecular weight of 348.48 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4aR,7S,8R,8aR)-7-[(E)-but-2-en-2-yl]-8-(3-hydroxypropanoyl)-3,6,8-trimethyl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 155554913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).