(3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

C27H43FO3 — CID 54565226

About (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

(3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol (PubChem CID 54565226) has the molecular formula C27H43FO3 and a molecular weight of 434.64 g/mol. Its IUPAC name is (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol.

Molecular Properties

• Compound Name: (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
• PubChem CID: 54565226
• Molecular Formula: C27H43FO3
• Molecular Weight: 434.64 g/mol
• Exact Mass: 434.32
• IUPAC Name: (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
• SMILES: C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1F
• InChI: InChI=1S/C27H43FO3/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(28)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/t17-,21-,22-,23?,24+,25-,27-/m1/s1
• InChIKey: ZTIMFQSULJYNNV-SQUIHRCESA-N
• XLogP: 5.65
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.64
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol?

The IUPAC name of (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol (CID 54565226) is (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol.

What is the SMILES notation for (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol?

The canonical SMILES for (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol is C=C1C(=CC=C2CCC[C@@]3(C)C2CC[C@@H]3[C@H](C)CC[C@@H](O)C(C)(C)O)C[C@@H](O)C[C@@H]1F.

What is the InChIKey of (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol?

The InChIKey is ZTIMFQSULJYNNV-SQUIHRCESA-N. The full InChI is InChI=1S/C27H43FO3/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(29)16-24(28)18(20)2/h9-10,17,21-25,29-31H,2,6-8,11-16H2,1,3-5H3/t17-,21-,22-,23?,24+,25-,27-/m1/s1.

What are the key properties of (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol?

(3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol has a molecular weight of 434.64 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-6-[(1R,7aR)-4-[2-[(3S,5R)-3-fluoro-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 54565226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).