(2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

C30H44O9 — CID 129181874

About (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 129181874) has the molecular formula C30H44O9 and a molecular weight of 548.67 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• PubChem CID: 129181874
• Molecular Formula: C30H44O9
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.30
• IUPAC Name: (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
• SMILES: COC1=C(C(C)(C)C)C(C)[C@@H](C2c3cc(OC)c(O)cc3CC(CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1
• InChI: InChI=1S/C30H44O9/c1-15-18(7-8-23(36-5)26(15)30(2,3)4)25-19-11-24(37-6)21(32)10-16(19)9-17(12-31)20(25)13-38-29-28(35)27(34)22(33)14-39-29/h7-8,10-11,15,17-18,20,22,25,27-29,31-35H,9,12-14H2,1-6H3/t15?,17?,18-,20+,22+,25?,27-,28+,29+/m0/s1
• InChIKey: JGMIXFARZMCVGY-QVJUGPMXSA-N
• XLogP: 2.49
• TPSA: 138.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol (CID 129181874) is (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is COC1=C(C(C)(C)C)C(C)[C@@H](C2c3cc(OC)c(O)cc3CC(CO)[C@H]2CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C=C1.

What is the InChIKey of (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

The InChIKey is JGMIXFARZMCVGY-QVJUGPMXSA-N. The full InChI is InChI=1S/C30H44O9/c1-15-18(7-8-23(36-5)26(15)30(2,3)4)25-19-11-24(37-6)21(32)10-16(19)9-17(12-31)20(25)13-38-29-28(35)27(34)22(33)14-39-29/h7-8,10-11,15,17-18,20,22,25,27-29,31-35H,9,12-14H2,1-6H3/t15?,17?,18-,20+,22+,25?,27-,28+,29+/m0/s1.

What are the key properties of (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol?

(2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 548.67 g/mol, XLogP of 2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R)-2-[[(2S)-1-[(1S)-5-tert-butyl-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]-6-hydroxy-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 129181874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).