(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene

C21H28O2 — CID 168831701

IUPAC(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene
SMILESCOc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2C)c1
InChIInChI=1S/C21H28O2/c1-15-10-11-21(2)14-18(23-4)13-20(21)19(15)9-8-16-6-5-7-17(12-16)22-3/h5-7,10,12,18H,8-9,11,13-14H2,1-4H3/t18-,21-/m0/s1
InChIKeyULGBCXRYNJJDEC-RXVVDRJESA-N
MW312.45 g/mol
LogP5.09
Rot. Bonds5

About (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene

(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene (PubChem CID 168831701) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene.

Molecular Properties

Compound Name(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene
PubChem CID168831701
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene
SMILESCOc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2C)c1
InChIInChI=1S/C21H28O2/c1-15-10-11-21(2)14-18(23-4)13-20(21)19(15)9-8-16-6-5-7-17(12-16)22-3/h5-7,10,12,18H,8-9,11,13-14H2,1-4H3/t18-,21-/m0/s1
InChIKeyULGBCXRYNJJDEC-RXVVDRJESA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3aS)-6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a-methyl-1,2,3,4-tetrahydroindene
CID 168831705
6-benzyl-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-2,3,3a,4-tetrahydro-1H-indene
CID 166092038
1-methoxy-3-propylbenzene
CID 14270128
2-[2-(3-methoxyphenyl)ethyl]-2-methyloxirane
CID 58065884
4-(3-methoxyphenyl)butanal
CID 10821200
4-methoxy-2-[2-(3-methoxyphenyl)ethyl]-1-methylbenzene
CID 13300063
1-[(3-methoxyphenyl)methyl]-2,4,4-trimethylcyclohexan-1-ol
CID 81313487
N-[2-(3-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 103698593
1-methoxy-3-nonadecylbenzene
CID 154507578
(2R,5S)-2,5-bis[2-(3-methoxyphenyl)ethyl]pyrrolidine
CID 71624271
3-methoxy-N-[(3-methoxyphenyl)methyl]cyclobutan-1-amine
CID 104587979
4,6-bis[2-(3-methoxyphenyl)ethyl]benzene-1,2,3-triol
CID 172870856

Frequently Asked Questions

What is the IUPAC name of (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene?
The IUPAC name of (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene (CID 168831701) is (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene.
What is the SMILES notation for (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene?
The canonical SMILES for (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene is COc1cccc(CCC2=C3C[C@H](OC)C[C@]3(C)CC=C2C)c1.
What is the InChIKey of (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene?
The InChIKey is ULGBCXRYNJJDEC-RXVVDRJESA-N. The full InChI is InChI=1S/C21H28O2/c1-15-10-11-21(2)14-18(23-4)13-20(21)19(15)9-8-16-6-5-7-17(12-16)22-3/h5-7,10,12,18H,8-9,11,13-14H2,1-4H3/t18-,21-/m0/s1.
What are the key properties of (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene?
(2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene has a molecular weight of 312.45 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS)-2-methoxy-7-[2-(3-methoxyphenyl)ethyl]-3a,6-dimethyl-1,2,3,4-tetrahydroindene is sourced from PubChem (CID 168831701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).