7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one

C27H36O5 — CID 155535570

IUPAC7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one
SMILESCCc1c(OC[C@@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)c(OC)cc2ccc(=O)oc12
InChIInChI=1S/C27H36O5/c1-7-18-24-17(9-11-23(29)32-24)14-20(30-6)25(18)31-15-19-16(2)8-10-21-26(3,4)22(28)12-13-27(19,21)5/h8-9,11,14,19,21-22,28H,7,10,12-13,15H2,1-6H3/t19-,21+,22+,27-/m1/s1
InChIKeyIGIDDRTZOQIMES-DOTYIUQFSA-N
MW440.58 g/mol
LogP5.51
Rot. Bonds5

About 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one

7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one (PubChem CID 155535570) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one.

Molecular Properties

Compound Name7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one
PubChem CID155535570
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one
SMILESCCc1c(OC[C@@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)c(OC)cc2ccc(=O)oc12
InChIInChI=1S/C27H36O5/c1-7-18-24-17(9-11-23(29)32-24)14-20(30-6)25(18)31-15-19-16(2)8-10-21-26(3,4)22(28)12-13-27(19,21)5/h8-9,11,14,19,21-22,28H,7,10,12-13,15H2,1-6H3/t19-,21+,22+,27-/m1/s1
InChIKeyIGIDDRTZOQIMES-DOTYIUQFSA-N
XLogP5.51
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one?
The IUPAC name of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one (CID 155535570) is 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one.
What is the SMILES notation for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one?
The canonical SMILES for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one is CCc1c(OC[C@@H]2C(C)=CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)c(OC)cc2ccc(=O)oc12.
What is the InChIKey of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one?
The InChIKey is IGIDDRTZOQIMES-DOTYIUQFSA-N. The full InChI is InChI=1S/C27H36O5/c1-7-18-24-17(9-11-23(29)32-24)14-20(30-6)25(18)31-15-19-16(2)8-10-21-26(3,4)22(28)12-13-27(19,21)5/h8-9,11,14,19,21-22,28H,7,10,12-13,15H2,1-6H3/t19-,21+,22+,27-/m1/s1.
What are the key properties of 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one?
7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one has a molecular weight of 440.58 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-8-ethyl-6-methoxychromen-2-one is sourced from PubChem (CID 155535570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).