(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)

C82H136O7Y6 — CID 160967736

About (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)

(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium) (PubChem CID 160967736) has the molecular formula C82H136O7Y6 and a molecular weight of 1767.42 g/mol. Its IUPAC name is (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium).

Molecular Properties

• Compound Name: (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)
• PubChem CID: 160967736
• Molecular Formula: C82H136O7Y6
• Molecular Weight: 1767.42 g/mol
• Exact Mass: 1766.46
• IUPAC Name: (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)
• SMILES: C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C[C@H]1O.C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C[C@H]1O.C=C1[C@H](O)CC(=CCC)C[C@H]1O.CC(C)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C.[Y].[Y].[Y].[Y].[Y].[Y]
• InChI: InChI=1S/2C27H44O2.C18H32O.C10H16O2.6Y/c2*1-18(2)8-6-9-19(3)23-13-14-24-22(10-7-15-27(23,24)5)12-11-21-16-25(28)20(4)26(29)17-21;1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4;1-3-4-8-5-9(11)7(2)10(12)6-8;;;;;;/h2*11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3;13-16H,5-12H2,1-4H3;4,9-12H,2-3,5-6H2,1H3;;;;;;/b2*22-12+;;;;;;;;/t2*19-,23?,24-,25+,26+,27+;14-,15?,16-,18+;9-,10-;;;;;;/m0001....../s1
• InChIKey: AKRDTQNMMXSXPG-INKGEDMLSA-N
• XLogP: 19.79
• TPSA: 138.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1767.42
LogP ≤ 5	19.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)?

The IUPAC name of (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium) (CID 160967736) is (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium).

What is the SMILES notation for (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)?

The canonical SMILES for (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium) is C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C[C@H]1O.C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)C([C@@H](C)CCCC(C)C)CC[C@@H]23)C[C@H]1O.C=C1[C@H](O)CC(=CCC)C[C@H]1O.CC(C)CCC[C@H](C)C1CC[C@H]2C(=O)CCC[C@]12C.[Y].[Y].[Y].[Y].[Y].[Y].

What is the InChIKey of (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)?

The InChIKey is AKRDTQNMMXSXPG-INKGEDMLSA-N. The full InChI is InChI=1S/2C27H44O2.C18H32O.C10H16O2.6Y/c2*1-18(2)8-6-9-19(3)23-13-14-24-22(10-7-15-27(23,24)5)12-11-21-16-25(28)20(4)26(29)17-21;1-13(2)7-5-8-14(3)15-10-11-16-17(19)9-6-12-18(15,16)4;1-3-4-8-5-9(11)7(2)10(12)6-8;;;;;;/h2*11-12,18-19,23-26,28-29H,4,6-10,13-17H2,1-3,5H3;13-16H,5-12H2,1-4H3;4,9-12H,2-3,5-6H2,1H3;;;;;;/b2*22-12+;;;;;;;;/t2*19-,23?,24-,25+,26+,27+;14-,15?,16-,18+;9-,10-;;;;;;/m0001....../s1.

What are the key properties of (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium)?

(3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium) has a molecular weight of 1767.42 g/mol, XLogP of 19.79, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;bis(trans-(1R,3R)-5-[(2E)-2-[(3aS,7aR)-7a-methyl-1-[(2S)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol);trans-(1R,3R)-2-methylidene-5-propylidenecyclohexane-1,3-diol;hexakis(yttrium) is sourced from PubChem (CID 160967736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).