(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol

C27H30O3 — CID 15934996

IUPAC(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol
SMILESCOc1cc([C@H]2c3c(cc(C)c(O)c3C)[C@H](CCc3ccccc3)[C@@H]2C)ccc1O
InChIInChI=1S/C27H30O3/c1-16-14-22-21(12-10-19-8-6-5-7-9-19)17(2)25(26(22)18(3)27(16)29)20-11-13-23(28)24(15-20)30-4/h5-9,11,13-15,17,21,25,28-29H,10,12H2,1-4H3/t17-,21+,25-/m0/s1
InChIKeyXXSYOQRMLPQPEK-QBFCQJJASA-N
MW402.53 g/mol
LogP6.22
Rot. Bonds5

About (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol

(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol (PubChem CID 15934996) has the molecular formula C27H30O3 and a molecular weight of 402.53 g/mol. Its IUPAC name is (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol.

Molecular Properties

Compound Name(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol
PubChem CID15934996
Molecular FormulaC27H30O3
Molecular Weight402.53 g/mol
Exact Mass402.22
IUPAC Name(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol
SMILESCOc1cc([C@H]2c3c(cc(C)c(O)c3C)[C@H](CCc3ccccc3)[C@@H]2C)ccc1O
InChIInChI=1S/C27H30O3/c1-16-14-22-21(12-10-19-8-6-5-7-9-19)17(2)25(26(22)18(3)27(16)29)20-11-13-23(28)24(15-20)30-4/h5-9,11,13-15,17,21,25,28-29H,10,12H2,1-4H3/t17-,21+,25-/m0/s1
InChIKeyXXSYOQRMLPQPEK-QBFCQJJASA-N
XLogP6.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol?
The IUPAC name of (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol (CID 15934996) is (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol.
What is the SMILES notation for (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol?
The canonical SMILES for (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol is COc1cc([C@H]2c3c(cc(C)c(O)c3C)[C@H](CCc3ccccc3)[C@@H]2C)ccc1O.
What is the InChIKey of (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol?
The InChIKey is XXSYOQRMLPQPEK-QBFCQJJASA-N. The full InChI is InChI=1S/C27H30O3/c1-16-14-22-21(12-10-19-8-6-5-7-9-19)17(2)25(26(22)18(3)27(16)29)20-11-13-23(28)24(15-20)30-4/h5-9,11,13-15,17,21,25,28-29H,10,12H2,1-4H3/t17-,21+,25-/m0/s1.
What are the key properties of (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol?
(1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol has a molecular weight of 402.53 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2,4,6-trimethyl-1-(2-phenylethyl)-2,3-dihydro-1H-inden-5-ol is sourced from PubChem (CID 15934996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).