(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol

C27H30O3 — CID 70504514

IUPAC(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol
SMILESCc1cc([C@]2(C)CC[C@](C)(c3ccc(O)c(C)c3)c3cc(O)c(C)cc32)ccc1O
InChIInChI=1S/C27H30O3/c1-16-12-19(6-8-23(16)28)26(4)10-11-27(5,20-7-9-24(29)17(2)13-20)22-15-25(30)18(3)14-21(22)26/h6-9,12-15,28-30H,10-11H2,1-5H3/t26-,27+/m0/s1
InChIKeyQHQBHTKWAMCUHE-RRPNLBNLSA-N
MW402.53 g/mol
LogP6.13
Rot. Bonds2

About (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol

(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol (PubChem CID 70504514) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol.

Molecular Properties

Compound Name(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol
PubChem CID70504514
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol
SMILESCc1cc([C@]2(C)CC[C@](C)(c3ccc(O)c(C)c3)c3cc(O)c(C)cc32)ccc1O
InChIInChI=1S/C27H30O3/c1-16-12-19(6-8-23(16)28)26(4)10-11-27(5,20-7-9-24(29)17(2)13-20)22-15-25(30)18(3)14-21(22)26/h6-9,12-15,28-30H,10-11H2,1-5H3/t26-,27+/m0/s1
InChIKeyQHQBHTKWAMCUHE-RRPNLBNLSA-N
XLogP6.13
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol?
The IUPAC name of (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol (CID 70504514) is (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol.
What is the SMILES notation for (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol?
The canonical SMILES for (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol is Cc1cc([C@]2(C)CC[C@](C)(c3ccc(O)c(C)c3)c3cc(O)c(C)cc32)ccc1O.
What is the InChIKey of (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol?
The InChIKey is QHQBHTKWAMCUHE-RRPNLBNLSA-N. The full InChI is InChI=1S/C27H30O3/c1-16-12-19(6-8-23(16)28)26(4)10-11-27(5,20-7-9-24(29)17(2)13-20)22-15-25(30)18(3)14-21(22)26/h6-9,12-15,28-30H,10-11H2,1-5H3/t26-,27+/m0/s1.
What are the key properties of (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol?
(5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol has a molecular weight of 402.53 g/mol, XLogP of 6.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R)-5,8-bis(4-hydroxy-3-methylphenyl)-3,5,8-trimethyl-6,7-dihydronaphthalen-2-ol is sourced from PubChem (CID 70504514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).