(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

C24H38O5 — CID 25018209

IUPAC(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESCC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C24H38O5/c1-15-17(24(6)11-7-10-22(3,4)20(24)14-18(15)25)8-12-23(5)13-9-19(28-29-23)16(2)21(26)27/h16,19-20H,7-14H2,1-6H3,(H,26,27)/t16-,19-,20+,23-,24-/m1/s1
InChIKeyLMYASVRPTJJACG-BMDKEWNISA-N
MW406.56 g/mol
LogP5.48
Rot. Bonds5

About (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid

(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (PubChem CID 25018209) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
PubChem CID25018209
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid
SMILESCC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
InChIInChI=1S/C24H38O5/c1-15-17(24(6)11-7-10-22(3,4)20(24)14-18(15)25)8-12-23(5)13-9-19(28-29-23)16(2)21(26)27/h16,19-20H,7-14H2,1-6H3,(H,26,27)/t16-,19-,20+,23-,24-/m1/s1
InChIKeyLMYASVRPTJJACG-BMDKEWNISA-N
XLogP5.48
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The IUPAC name of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid (CID 25018209) is (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O.
What is the InChIKey of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
The InChIKey is LMYASVRPTJJACG-BMDKEWNISA-N. The full InChI is InChI=1S/C24H38O5/c1-15-17(24(6)11-7-10-22(3,4)20(24)14-18(15)25)8-12-23(5)13-9-19(28-29-23)16(2)21(26)27/h16,19-20H,7-14H2,1-6H3,(H,26,27)/t16-,19-,20+,23-,24-/m1/s1.
What are the key properties of (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid?
(2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid has a molecular weight of 406.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3R,6R)-6-[2-[(4aS,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]ethyl]-6-methyldioxan-3-yl]propanoic acid is sourced from PubChem (CID 25018209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).