8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one

C46H56O5 — CID 53469366

About 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one

8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one (PubChem CID 53469366) has the molecular formula C46H56O5 and a molecular weight of 688.95 g/mol. Its IUPAC name is 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one.

Molecular Properties

• Compound Name: 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one
• PubChem CID: 53469366
• Molecular Formula: C46H56O5
• Molecular Weight: 688.95 g/mol
• Exact Mass: 688.41
• IUPAC Name: 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one
• SMILES: COc1c2cc(C(C)(C)C)cc1C1C(=O)Oc3c(cc(C(C)(C)C)cc31)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2
• InChI: InChI=1S/C46H56O5/c1-43(2,3)31-17-25-14-26-18-32(44(4,5)6)20-28(39(26)48)16-30-22-34(46(10,11)12)24-36-37(42(49)51-41(30)36)35-23-33(45(7,8)9)21-29(40(35)50-13)15-27(19-31)38(25)47/h17-24,37,47-48H,14-16H2,1-13H3
• InChIKey: JUZWYXZTMFITLH-UHFFFAOYSA-N
• XLogP: 10.43
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.95
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one?

The IUPAC name of 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one (CID 53469366) is 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one.

What is the SMILES notation for 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one?

The canonical SMILES for 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one is COc1c2cc(C(C)(C)C)cc1C1C(=O)Oc3c(cc(C(C)(C)C)cc31)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2.

What is the InChIKey of 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one?

The InChIKey is JUZWYXZTMFITLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O5/c1-43(2,3)31-17-25-14-26-18-32(44(4,5)6)20-28(39(26)48)16-30-22-34(46(10,11)12)24-36-37(42(49)51-41(30)36)35-23-33(45(7,8)9)21-29(40(35)50-13)15-27(19-31)38(25)47/h17-24,37,47-48H,14-16H2,1-13H3.

What are the key properties of 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one?

8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one has a molecular weight of 688.95 g/mol, XLogP of 10.43, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14,20,26-tetratert-butyl-29,30-dihydroxy-28-methoxy-4-oxahexacyclo[22.3.1.112,16.118,22.02,6.05,10]triaconta-1(27),5(10),6,8,12,14,16(30),18(29),19,21,24(28),25-dodecaen-3-one is sourced from PubChem (CID 53469366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).