(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one

C23H32O3 — CID 147116702

IUPAC(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
SMILESCCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)C4)C3)ccc2C1
InChIInChI=1S/C23H32O3/c1-2-3-10-25-15-17-4-5-19-12-20(7-6-18(19)11-17)21-8-9-23(13-21)14-22(24)26-16-23/h6-7,12,17,21H,2-5,8-11,13-16H2,1H3/t17?,21-,23-/m0/s1
InChIKeyBNOGNRLKBPYTPR-ZONZVIQZSA-N
MW356.51 g/mol
LogP4.81
Rot. Bonds6

About (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one

(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one (PubChem CID 147116702) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
PubChem CID147116702
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Name(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one
SMILESCCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)C4)C3)ccc2C1
InChIInChI=1S/C23H32O3/c1-2-3-10-25-15-17-4-5-19-12-20(7-6-18(19)11-17)21-8-9-23(13-21)14-22(24)26-16-23/h6-7,12,17,21H,2-5,8-11,13-16H2,1H3/t17?,21-,23-/m0/s1
InChIKeyBNOGNRLKBPYTPR-ZONZVIQZSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 126581802
(5R)-5-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,3-oxazocan-2-one
CID 126581804
(5R,8S)-8-(6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
CID 86730048
[(1R,3S)-1-amino-3-[6-[2-(cyclopropylmethoxy)ethyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 175059384
[(1R,3S)-1-amino-3-[6-(3-ethoxypropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 118877246
[(1R,3S)-1-amino-3-[(6S)-6-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 90342997
2-[4-[(5S,8S)-3-oxo-2-oxaspiro[4.4]nonan-8-yl]phenyl]acetic acid
CID 126581677
[(1S,3S)-1-methyl-3-(6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 145021568
[(1R,3S)-1-amino-3-[(6S)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol;[(1R,3S)-1-amino-3-[(6R)-6-(phenylmethoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 158476072
[(1S,3S)-1-methyl-3-[(6R)-6-[(4-methylphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 169128718
[(1R,3S)-1-amino-3-[6-[(3,4-dimethoxyphenoxy)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]cyclopentyl]methanol
CID 175065518
[(1S,3S)-1-amino-3-(6-pentoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentyl]methanol
CID 118877560

Frequently Asked Questions

What is the IUPAC name of (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one?
The IUPAC name of (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one (CID 147116702) is (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one.
What is the SMILES notation for (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one?
The canonical SMILES for (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one is CCCCOCC1CCc2cc([C@H]3CC[C@]4(COC(=O)C4)C3)ccc2C1.
What is the InChIKey of (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one?
The InChIKey is BNOGNRLKBPYTPR-ZONZVIQZSA-N. The full InChI is InChI=1S/C23H32O3/c1-2-3-10-25-15-17-4-5-19-12-20(7-6-18(19)11-17)21-8-9-23(13-21)14-22(24)26-16-23/h6-7,12,17,21H,2-5,8-11,13-16H2,1H3/t17?,21-,23-/m0/s1.
What are the key properties of (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one?
(5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one has a molecular weight of 356.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-8-[6-(butoxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2-oxaspiro[4.4]nonan-3-one is sourced from PubChem (CID 147116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).