(1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

C32H52O3 — CID 176514196

About (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]

(1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (PubChem CID 176514196) has the molecular formula C32H52O3 and a molecular weight of 484.77 g/mol. Its IUPAC name is (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

Molecular Properties

• Compound Name: (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• PubChem CID: 176514196
• Molecular Formula: C32H52O3
• Molecular Weight: 484.77 g/mol
• Exact Mass: 484.39
• IUPAC Name: (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]
• SMILES: CC(C)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
• InChI: InChI=1S/C32H52O3/c1-20(2)12-16-33-24-10-13-30(5)23(17-24)7-8-25-26(30)11-14-31(6)27(25)18-28-29(31)22(4)32(35-28)15-9-21(3)19-34-32/h7,20-22,24-29H,8-19H2,1-6H3/t21-,22-,24+,25+,26+,27-,28+,29+,30+,31+,32-/m1/s1
• InChIKey: RDGIZEUBEUQYPR-DJKUYOLOSA-N
• XLogP: 7.78
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.77
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The IUPAC name of (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] (CID 176514196) is (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane].

What is the SMILES notation for (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The canonical SMILES for (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is CC(C)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.

What is the InChIKey of (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

The InChIKey is RDGIZEUBEUQYPR-DJKUYOLOSA-N. The full InChI is InChI=1S/C32H52O3/c1-20(2)12-16-33-24-10-13-30(5)23(17-24)7-8-25-26(30)11-14-31(6)27(25)18-28-29(31)22(4)32(35-28)15-9-21(3)19-34-32/h7,20-22,24-29H,8-19H2,1-6H3/t21-,22-,24+,25+,26+,27-,28+,29+,30+,31+,32-/m1/s1.

What are the key properties of (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]?

(1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] has a molecular weight of 484.77 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4S,5'R,6R,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-16-(3-methylbutoxy)spiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane] is sourced from PubChem (CID 176514196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).