(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]

C28H36O4 — CID 10455704

IUPAC(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]
SMILESCC(C)[C@H]1CC[C@@H](C)CC12Oc1cccc3c1-c1c(cccc1O2)OCCCCCCO3
InChIInChI=1S/C28H36O4/c1-19(2)21-15-14-20(3)18-28(21)31-24-12-8-10-22-26(24)27-23(11-9-13-25(27)32-28)30-17-7-5-4-6-16-29-22/h8-13,19-21H,4-7,14-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyZCVOTUVQWBMOTF-NHCUHLMSSA-N
MW436.59 g/mol
LogP7.24
Rot. Bonds1

About (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]

(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] (PubChem CID 10455704) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane].

Molecular Properties

Compound Name(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]
PubChem CID10455704
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]
SMILESCC(C)[C@H]1CC[C@@H](C)CC12Oc1cccc3c1-c1c(cccc1O2)OCCCCCCO3
InChIInChI=1S/C28H36O4/c1-19(2)21-15-14-20(3)18-28(21)31-24-12-8-10-22-26(24)27-23(11-9-13-25(27)32-28)30-17-7-5-4-6-16-29-22/h8-13,19-21H,4-7,14-18H2,1-3H3/t20-,21-/m1/s1
InChIKeyZCVOTUVQWBMOTF-NHCUHLMSSA-N
XLogP7.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]?
The IUPAC name of (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] (CID 10455704) is (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane].
What is the SMILES notation for (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]?
The canonical SMILES for (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] is CC(C)[C@H]1CC[C@@H](C)CC12Oc1cccc3c1-c1c(cccc1O2)OCCCCCCO3.
What is the InChIKey of (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]?
The InChIKey is ZCVOTUVQWBMOTF-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H36O4/c1-19(2)21-15-14-20(3)18-28(21)31-24-12-8-10-22-26(24)27-23(11-9-13-25(27)32-28)30-17-7-5-4-6-16-29-22/h8-13,19-21H,4-7,14-18H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane]?
(2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] has a molecular weight of 436.59 g/mol, XLogP of 7.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,5'R)-5'-methyl-2'-propan-2-ylspiro[6,8,14,21-tetraoxatetracyclo[11.8.2.05,22.09,23]tricosa-1(22),2,4,9,11,13(23)-hexaene-7,1'-cyclohexane] is sourced from PubChem (CID 10455704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).