2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H36O7 — CID 14164915

IUPAC2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CCC(O)C2(C)CCC(C(C)C)C(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3
InChIKeyXVRMQCBYHLAHLK-UHFFFAOYSA-N
MW400.51 g/mol
LogP0.57
Rot. Bonds4

About 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 14164915) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID14164915
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC1=CCC(O)C2(C)CCC(C(C)C)C(OC3OC(CO)C(O)C(O)C3O)C12
InChIInChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3
InChIKeyXVRMQCBYHLAHLK-UHFFFAOYSA-N
XLogP0.57
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 50.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aR,5R,8aR)-5-hydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162954635
(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(1S,6R)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
CID 129448864
(2R,3R,4S,5S,6R)-2-[[(1S,3aR,4R,5R,7aR)-7a-methyl-5-propan-2-yl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162970770
2-[(4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,7,8-hexahydronaphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990708
2-[(4a,6a,7-trimethyl-10-propan-2-yl-2,3,4,4b,5,6,6b,7,8,9,10,10a,11,11a,11b,12-hexadecahydro-1H-indeno[2,1-a]phenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78118151
6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163070538
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
(2R,3R,4S,5S,6R)-2-[[(1R,4S,4aR,8aR)-4-hydroxy-6-(1-hydroxypropan-2-yl)-4,8a-dimethyl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56969009
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-3,4,5-triol
CID 139767332
(3R)-5-[[(1S,3S,4R,4aR,8S,8aS)-4-[(2R,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalen-1-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
CID 155522951
(2R,3R,4S,5S,6R)-2-[[(1R,2R,4aR,5R,8S,8aS)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162910455

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 14164915) is 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1=CCC(O)C2(C)CCC(C(C)C)C(OC3OC(CO)C(O)C(O)C3O)C12.
What is the InChIKey of 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XVRMQCBYHLAHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4)14(23)6-5-11(3)15(21)19(12)28-20-18(26)17(25)16(24)13(9-22)27-20/h5,10,12-20,22-26H,6-9H2,1-4H3.
What are the key properties of 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 400.51 g/mol, XLogP of 0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 14164915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).