7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one

C24H32O5 — CID 95796277

IUPAC7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H](COc1ccc3ccc(=O)oc3c1)[C@]2(C)O
InChIInChI=1S/C24H32O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5-6,8,10,13,16,19-20,25,27H,7,9,11-12,14H2,1-4H3/t16-,19-,20-,23-,24-/m0/s1
InChIKeyVVIUWTVZXUPZRI-WXESZLKJSA-N
MW400.52 g/mol
LogP4.14
Rot. Bonds3

About 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one

7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one (PubChem CID 95796277) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one.

Molecular Properties

Compound Name7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
PubChem CID95796277
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
SMILESCC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H](COc1ccc3ccc(=O)oc3c1)[C@]2(C)O
InChIInChI=1S/C24H32O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5-6,8,10,13,16,19-20,25,27H,7,9,11-12,14H2,1-4H3/t16-,19-,20-,23-,24-/m0/s1
InChIKeyVVIUWTVZXUPZRI-WXESZLKJSA-N
XLogP4.14
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one with MolForge

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Related Compounds

7-[[(1S,2S,4aR,6S,8aR)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 163037692
7-[[(1R,2R,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 40535656
7-[[(6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one
CID 42648574
7-[[(1R,2S,4aR,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]-3,4-dihydrochromen-2-one
CID 163044235
7-[(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 3693531
7-[(4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methoxy]chromen-2-one
CID 85433038
7-[(3S)-3-hydroxy-4,4,8a-trimethyl-7-methylidenespiro[1,2,3,4a,5,6-hexahydronaphthalene-8,2'-cyclopropane]-1'-yl]oxychromen-2-one
CID 144917978
7-[[(1R,4aR,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 6572108
7-[[(1R,4aS,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one
CID 70698288
7-[5-[(1R,3S,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
CID 162934463
7-[(3R)-5-[(1R,3S,6S)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-hydroxy-3-methylpentoxy]chromen-2-one
CID 162940368
7-[(2,6-dihydroxy-2,5,8a-trimethyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-1-yl)methoxy]chromen-2-one
CID 163057636

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one?
The IUPAC name of 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one (CID 95796277) is 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one.
What is the SMILES notation for 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one?
The canonical SMILES for 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one is CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@@H](COc1ccc3ccc(=O)oc3c1)[C@]2(C)O.
What is the InChIKey of 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one?
The InChIKey is VVIUWTVZXUPZRI-WXESZLKJSA-N. The full InChI is InChI=1S/C24H32O5/c1-22(2)19-9-7-16(24(4,27)23(19,3)12-11-20(22)25)14-28-17-8-5-15-6-10-21(26)29-18(15)13-17/h5-6,8,10,13,16,19-20,25,27H,7,9,11-12,14H2,1-4H3/t16-,19-,20-,23-,24-/m0/s1.
What are the key properties of 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one?
7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one has a molecular weight of 400.52 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S,2S,4aS,6S,8aS)-1,6-dihydroxy-1,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-2-yl]methoxy]chromen-2-one is sourced from PubChem (CID 95796277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).