(1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol

C30H46O6 — CID 102439503

About (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol

(1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol (PubChem CID 102439503) has the molecular formula C30H46O6 and a molecular weight of 502.69 g/mol. Its IUPAC name is (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol.

Molecular Properties

• Compound Name: (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol
• PubChem CID: 102439503
• Molecular Formula: C30H46O6
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol
• SMILES: C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
• InChI: InChI=1S/C30H46O6/c1-15-12-30(22-27(6,35-22)23(33)36-30)34-16-13-26(5)18-8-7-17-24(2,3)19(31)11-20(32)29(17)14-28(18,29)10-9-25(26,4)21(15)16/h15-23,31-33H,7-14H2,1-6H3/t15-,16+,17+,18+,19+,20+,21+,22?,23?,25-,26+,27?,28+,29-,30?/m1/s1
• InChIKey: SEDZCSUZGBVCPO-YKLNORGESA-N
• XLogP: 3.99
• TPSA: 91.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol?

The IUPAC name of (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol (CID 102439503) is (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol.

What is the SMILES notation for (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol?

The canonical SMILES for (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol is C[C@@H]1CC2(OC(O)C3(C)OC23)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)C[C@H](O)[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12.

What is the InChIKey of (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol?

The InChIKey is SEDZCSUZGBVCPO-YKLNORGESA-N. The full InChI is InChI=1S/C30H46O6/c1-15-12-30(22-27(6,35-22)23(33)36-30)34-16-13-26(5)18-8-7-17-24(2,3)19(31)11-20(32)29(17)14-28(18,29)10-9-25(26,4)21(15)16/h15-23,31-33H,7-14H2,1-6H3/t15-,16+,17+,18+,19+,20+,21+,22?,23?,25-,26+,27?,28+,29-,30?/m1/s1.

What are the key properties of (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol?

(1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol has a molecular weight of 502.69 g/mol, XLogP of 3.99, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1'S,4'R,5'R,6'R,10'S,12'S,13'S,16'S,18'S,20'S,21'S)-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-2,18',20'-triol is sourced from PubChem (CID 102439503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).