(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

C36H62O8 — CID 164606421

About (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (PubChem CID 164606421) has the molecular formula C36H62O8 and a molecular weight of 622.88 g/mol. Its IUPAC name is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

Molecular Properties

• Compound Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• PubChem CID: 164606421
• Molecular Formula: C36H62O8
• Molecular Weight: 622.88 g/mol
• Exact Mass: 622.44
• IUPAC Name: (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OCOC)[C@@H](OCCCOCOC)[C@@H]1OCOC
• InChI: InChI=1S/C36H62O8/c1-26(12-9-18-35(3,4)37)30-16-17-31-28(13-10-19-36(30,31)5)14-15-29-22-32(43-24-39-7)34(33(27(29)2)44-25-40-8)42-21-11-20-41-23-38-6/h14-15,26,30-34,37H,2,9-13,16-25H2,1,3-8H3/b28-14+,29-15-/t26-,30-,31+,32-,33-,34-,36-/m1/s1
• InChIKey: VRNYOYKGVMCDLQ-JDEROSIHSA-N
• XLogP: 6.97
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.88
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The IUPAC name of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol (CID 164606421) is (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol.

What is the SMILES notation for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The canonical SMILES for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](OCOC)[C@@H](OCCCOCOC)[C@@H]1OCOC.

What is the InChIKey of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

The InChIKey is VRNYOYKGVMCDLQ-JDEROSIHSA-N. The full InChI is InChI=1S/C36H62O8/c1-26(12-9-18-35(3,4)37)30-16-17-31-28(13-10-19-36(30,31)5)14-15-29-22-32(43-24-39-7)34(33(27(29)2)44-25-40-8)42-21-11-20-41-23-38-6/h14-15,26,30-34,37H,2,9-13,16-25H2,1,3-8H3/b28-14+,29-15-/t26-,30-,31+,32-,33-,34-,36-/m1/s1.

What are the key properties of (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol?

(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol has a molecular weight of 622.88 g/mol, XLogP of 6.97, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,4R,5R)-3,5-bis(methoxymethoxy)-4-[3-(methoxymethoxy)propoxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol is sourced from PubChem (CID 164606421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).