5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol

C21H32O4 — CID 90280548

IUPAC5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol
SMILESCC1(C)CCC[C@@]2(C)[C@@H](COc3cc(O)cc(O)c3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-19(2)7-5-8-20(3)17(19)6-9-21(4,24)18(20)13-25-16-11-14(22)10-15(23)12-16/h10-12,17-18,22-24H,5-9,13H2,1-4H3/t17-,18+,20+,21+/m0/s1
InChIKeySVCXFBAEALCOBX-UYWIDEMCSA-N
MW348.48 g/mol
LogP4.47
Rot. Bonds3

About 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol

5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol (PubChem CID 90280548) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol.

Molecular Properties

Compound Name5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol
PubChem CID90280548
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol
SMILESCC1(C)CCC[C@@]2(C)[C@@H](COc3cc(O)cc(O)c3)[C@](C)(O)CC[C@@H]12
InChIInChI=1S/C21H32O4/c1-19(2)7-5-8-20(3)17(19)6-9-21(4,24)18(20)13-25-16-11-14(22)10-15(23)12-16/h10-12,17-18,22-24H,5-9,13H2,1-4H3/t17-,18+,20+,21+/m0/s1
InChIKeySVCXFBAEALCOBX-UYWIDEMCSA-N
XLogP4.47
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol with MolForge

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Related Compounds

(1S,2R,8aS)-1-[[3,5-di(propan-2-yloxy)phenoxy]methyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 90290055
1-ethyl-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 76550157
(2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl methanesulfonate
CID 76744348
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 11107904
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-propyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 134335088
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[(2,3,4,5-tetramethylphenyl)methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 59707440
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362
2,5,5,8a-tetramethyl-1-(2-methylpropyl)-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 162276385
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetic acid
CID 812514
3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
CID 123845529
2,5,5,8a-tetramethyl-1-prop-2-enyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14380806
(1R,2R,8aS)-2,5,5,8a-tetramethyl-1-[[(2S)-3-methyl-2,5-dihydrofuran-2-yl]methyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 101225091

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol?
The IUPAC name of 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol (CID 90280548) is 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol.
What is the SMILES notation for 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol?
The canonical SMILES for 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol is CC1(C)CCC[C@@]2(C)[C@@H](COc3cc(O)cc(O)c3)[C@](C)(O)CC[C@@H]12.
What is the InChIKey of 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol?
The InChIKey is SVCXFBAEALCOBX-UYWIDEMCSA-N. The full InChI is InChI=1S/C21H32O4/c1-19(2)7-5-8-20(3)17(19)6-9-21(4,24)18(20)13-25-16-11-14(22)10-15(23)12-16/h10-12,17-18,22-24H,5-9,13H2,1-4H3/t17-,18+,20+,21+/m0/s1.
What are the key properties of 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol?
5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol has a molecular weight of 348.48 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R,4aS,8aR)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]benzene-1,3-diol is sourced from PubChem (CID 90280548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).