(4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol

C37H62O6 — CID 90267927

About (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol

(4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol (PubChem CID 90267927) has the molecular formula C37H62O6 and a molecular weight of 602.90 g/mol. Its IUPAC name is (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol
• PubChem CID: 90267927
• Molecular Formula: C37H62O6
• Molecular Weight: 602.90 g/mol
• Exact Mass: 602.45
• IUPAC Name: (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol
• SMILES: CC1=CCC2[C@@]3(C)CC[C@@H]4OC(C)(C)OC[C@]4(C)C3CC[C@@]2(C)[C@]1(C)C[C@H]1OC(C)(C)O[C@H]2[C@H](O)C(C)(C)CC[C@@]12CO
• InChI: InChI=1S/C37H62O6/c1-23-12-13-25-33(8)16-15-26-34(9,22-40-31(4,5)41-26)24(33)14-17-35(25,10)36(23,11)20-27-37(21-38)19-18-30(2,3)28(39)29(37)43-32(6,7)42-27/h12,24-29,38-39H,13-22H2,1-11H3/t24?,25?,26-,27+,28-,29-,33-,34+,35+,36+,37+/m0/s1
• InChIKey: QGGCWFSWJGQNHY-ITPDTPMXSA-N
• XLogP: 7.40
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.90
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol?

The IUPAC name of (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol (CID 90267927) is (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol.

What is the SMILES notation for (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol?

The canonical SMILES for (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol is CC1=CCC2[C@@]3(C)CC[C@@H]4OC(C)(C)OC[C@]4(C)C3CC[C@@]2(C)[C@]1(C)C[C@H]1OC(C)(C)O[C@H]2[C@H](O)C(C)(C)CC[C@@]12CO.

What is the InChIKey of (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol?

The InChIKey is QGGCWFSWJGQNHY-ITPDTPMXSA-N. The full InChI is InChI=1S/C37H62O6/c1-23-12-13-25-33(8)16-15-26-34(9,22-40-31(4,5)41-26)24(33)14-17-35(25,10)36(23,11)20-27-37(21-38)19-18-30(2,3)28(39)29(37)43-32(6,7)42-27/h12,24-29,38-39H,13-22H2,1-11H3/t24?,25?,26-,27+,28-,29-,33-,34+,35+,36+,37+/m0/s1.

What are the key properties of (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol?

(4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol has a molecular weight of 602.90 g/mol, XLogP of 7.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,8R,8aR)-4-[[(4aS,6aR,7R,10bR,12aS)-2,2,4a,6a,7,8,10b-heptamethyl-4b,5,6,10,10a,11,12,12a-octahydro-4H-phenanthro[2,1-d][1,3]dioxin-7-yl]methyl]-4a-(hydroxymethyl)-2,2,7,7-tetramethyl-5,6,8,8a-tetrahydro-4H-benzo[d][1,3]dioxin-8-ol is sourced from PubChem (CID 90267927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).