1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one

C31H36O5 — CID 163099390

IUPAC1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one
SMILESCOc1c(O)ccc(CCC(=O)C[C@H]2C[C@@H](C3CCCC3)CCO2)c1-c1ccc2ccc(O)cc2c1
InChIInChI=1S/C31H36O5/c1-35-31-29(34)13-10-22(30(31)24-7-6-21-8-11-26(32)17-25(21)16-24)9-12-27(33)19-28-18-23(14-15-36-28)20-4-2-3-5-20/h6-8,10-11,13,16-17,20,23,28,32,34H,2-5,9,12,14-15,18-19H2,1H3/t23-,28+/m0/s1
InChIKeySHTGMWXOMYPLPT-NEKDWFFYSA-N
MW488.62 g/mol
LogP6.80
Rot. Bonds8

About 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one

1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one (PubChem CID 163099390) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one
PubChem CID163099390
Molecular FormulaC31H36O5
Molecular Weight488.62 g/mol
Exact Mass488.26
IUPAC Name1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one
SMILESCOc1c(O)ccc(CCC(=O)C[C@H]2C[C@@H](C3CCCC3)CCO2)c1-c1ccc2ccc(O)cc2c1
InChIInChI=1S/C31H36O5/c1-35-31-29(34)13-10-22(30(31)24-7-6-21-8-11-26(32)17-25(21)16-24)9-12-27(33)19-28-18-23(14-15-36-28)20-4-2-3-5-20/h6-8,10-11,13,16-17,20,23,28,32,34H,2-5,9,12,14-15,18-19H2,1H3/t23-,28+/m0/s1
InChIKeySHTGMWXOMYPLPT-NEKDWFFYSA-N
XLogP6.80
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.62
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one?
The IUPAC name of 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one (CID 163099390) is 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one.
What is the SMILES notation for 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one?
The canonical SMILES for 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one is COc1c(O)ccc(CCC(=O)C[C@H]2C[C@@H](C3CCCC3)CCO2)c1-c1ccc2ccc(O)cc2c1.
What is the InChIKey of 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one?
The InChIKey is SHTGMWXOMYPLPT-NEKDWFFYSA-N. The full InChI is InChI=1S/C31H36O5/c1-35-31-29(34)13-10-22(30(31)24-7-6-21-8-11-26(32)17-25(21)16-24)9-12-27(33)19-28-18-23(14-15-36-28)20-4-2-3-5-20/h6-8,10-11,13,16-17,20,23,28,32,34H,2-5,9,12,14-15,18-19H2,1H3/t23-,28+/m0/s1.
What are the key properties of 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one?
1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one has a molecular weight of 488.62 g/mol, XLogP of 6.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-cyclopentyloxan-2-yl]-4-[4-hydroxy-2-(7-hydroxynaphthalen-2-yl)-3-methoxyphenyl]butan-2-one is sourced from PubChem (CID 163099390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).