[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate

C20H32O3 — CID 10805670

IUPAC[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H]1C=C2C(COC(=O)C(C)(C)C)=CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-13(2)14-9-10-20(6)16(11-14)15(7-8-17(20)21)12-23-18(22)19(3,4)5/h7,11,13-14,17,21H,8-10,12H2,1-6H3/t14-,17-,20-/m1/s1
InChIKeyMCXUARXNQWKQES-WIBUTAKZSA-N
MW320.47 g/mol
LogP4.27
Rot. Bonds3

About [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate

[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10805670) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID10805670
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)[C@H]1C=C2C(COC(=O)C(C)(C)C)=CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C20H32O3/c1-13(2)14-9-10-20(6)16(11-14)15(7-8-17(20)21)12-23-18(22)19(3,4)5/h7,11,13-14,17,21H,8-10,12H2,1-6H3/t14-,17-,20-/m1/s1
InChIKeyMCXUARXNQWKQES-WIBUTAKZSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate (CID 10805670) is [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate is CC(C)[C@H]1C=C2C(COC(=O)C(C)(C)C)=CC[C@@H](O)[C@]2(C)CC1.
What is the InChIKey of [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is MCXUARXNQWKQES-WIBUTAKZSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)14-9-10-20(6)16(11-14)15(7-8-17(20)21)12-23-18(22)19(3,4)5/h7,11,13-14,17,21H,8-10,12H2,1-6H3/t14-,17-,20-/m1/s1.
What are the key properties of [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate?
[(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 320.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S)-4-hydroxy-4a-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-3H-naphthalen-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10805670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).