(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione

C30H38O5 — CID 118708019

IUPAC(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione
SMILESCC1=CC[C@]2(OC[C@]34CCC5=C(CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)[C@]3(C)CC[C@@H]4[C@@H]2C)OC1=O
InChIInChI=1S/C30H38O5/c1-18-10-15-30(35-26(18)32)19(2)22-12-13-28(5)24-8-7-23-20(6-9-25(31)34-27(23,3)4)16-21(24)11-14-29(22,28)17-33-30/h6,9-10,16,19,22-23H,7-8,11-15,17H2,1-5H3/t19-,22+,23+,28-,29-,30-/m0/s1
InChIKeyLFZXQYCTUJQBQF-HHGVHUTBSA-N
MW478.63 g/mol
LogP5.96
Rot. Bonds

About (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione

(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione (PubChem CID 118708019) has the molecular formula C30H38O5 and a molecular weight of 478.63 g/mol. Its IUPAC name is (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione.

Molecular Properties

Compound Name(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione
PubChem CID118708019
Molecular FormulaC30H38O5
Molecular Weight478.63 g/mol
Exact Mass478.27
IUPAC Name(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione
SMILESCC1=CC[C@]2(OC[C@]34CCC5=C(CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)[C@]3(C)CC[C@@H]4[C@@H]2C)OC1=O
InChIInChI=1S/C30H38O5/c1-18-10-15-30(35-26(18)32)19(2)22-12-13-28(5)24-8-7-23-20(6-9-25(31)34-27(23,3)4)16-21(24)11-14-29(22,28)17-33-30/h6,9-10,16,19,22-23H,7-8,11-15,17H2,1-5H3/t19-,22+,23+,28-,29-,30-/m0/s1
InChIKeyLFZXQYCTUJQBQF-HHGVHUTBSA-N
XLogP5.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione?
The IUPAC name of (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione (CID 118708019) is (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione.
What is the SMILES notation for (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione?
The canonical SMILES for (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione is CC1=CC[C@]2(OC[C@]34CCC5=C(CC[C@@H]6C(=C5)C=CC(=O)OC6(C)C)[C@]3(C)CC[C@@H]4[C@@H]2C)OC1=O.
What is the InChIKey of (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione?
The InChIKey is LFZXQYCTUJQBQF-HHGVHUTBSA-N. The full InChI is InChI=1S/C30H38O5/c1-18-10-15-30(35-26(18)32)19(2)22-12-13-28(5)24-8-7-23-20(6-9-25(31)34-27(23,3)4)16-21(24)11-14-29(22,28)17-33-30/h6,9-10,16,19,22-23H,7-8,11-15,17H2,1-5H3/t19-,22+,23+,28-,29-,30-/m0/s1.
What are the key properties of (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione?
(2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione has a molecular weight of 478.63 g/mol, XLogP of 5.96, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,2'S,5'R,6'S,10'S,21'R)-2',5,6',20',20'-pentamethylspiro[3H-pyran-2,7'-8,19-dioxapentacyclo[11.10.0.02,10.05,10.015,21]tricosa-1(13),14,16-triene]-6,18'-dione is sourced from PubChem (CID 118708019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).