(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

C20H30O5 — CID 95224840

IUPAC(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CC(=O)C[C@H]12)CC(=O)O
InChIInChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13-,16-,19+,20-/m1/s1
InChIKeyXKXZAYIPFRBKHT-JOXYBWGKSA-N
MW350.46 g/mol
LogP3.92
Rot. Bonds6

About (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid

(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (PubChem CID 95224840) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
PubChem CID95224840
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
SMILESC[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CC(=O)C[C@H]12)CC(=O)O
InChIInChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13-,16-,19+,20-/m1/s1
InChIKeyXKXZAYIPFRBKHT-JOXYBWGKSA-N
XLogP3.92
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The IUPAC name of (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid (CID 95224840) is (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The canonical SMILES for (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)O)=CC(=O)C[C@H]12)CC(=O)O.
What is the InChIKey of (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
The InChIKey is XKXZAYIPFRBKHT-JOXYBWGKSA-N. The full InChI is InChI=1S/C20H30O5/c1-12(9-17(22)23)5-7-19(3)13(2)6-8-20(4)15(18(24)25)10-14(21)11-16(19)20/h10,12-13,16H,5-9,11H2,1-4H3,(H,22,23)(H,24,25)/t12-,13-,16-,19+,20-/m1/s1.
What are the key properties of (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid?
(4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R,8aS)-5-[(3R)-4-carboxy-3-methylbutyl]-5,6,8a-trimethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 95224840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).