(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one

C30H36O3 — CID 162981334

IUPAC(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one
SMILESCC1=CCC[C@]2(C)[C@@H]3C[C@@](C)(C4=C3[C@H](C)Cc3occ(C)c3C4)[C@H]2C(=O)c2c(C)coc2C1
InChIInChI=1S/C30H36O3/c1-16-8-7-9-29(5)22-13-30(6,28(29)27(31)26-19(4)15-33-24(26)10-16)21-12-20-18(3)14-32-23(20)11-17(2)25(21)22/h8,14-15,17,22,28H,7,9-13H2,1-6H3/t17-,22-,28+,29-,30+/m1/s1
InChIKeySSRDTRQCJGXMGT-IQMUECRSSA-N
MW444.62 g/mol
LogP7.35
Rot. Bonds

About (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one

(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one (PubChem CID 162981334) has the molecular formula C30H36O3 and a molecular weight of 444.62 g/mol. Its IUPAC name is (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one.

Molecular Properties

Compound Name(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one
PubChem CID162981334
Molecular FormulaC30H36O3
Molecular Weight444.62 g/mol
Exact Mass444.27
IUPAC Name(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one
SMILESCC1=CCC[C@]2(C)[C@@H]3C[C@@](C)(C4=C3[C@H](C)Cc3occ(C)c3C4)[C@H]2C(=O)c2c(C)coc2C1
InChIInChI=1S/C30H36O3/c1-16-8-7-9-29(5)22-13-30(6,28(29)27(31)26-19(4)15-33-24(26)10-16)21-12-20-18(3)14-32-23(20)11-17(2)25(21)22/h8,14-15,17,22,28H,7,9-13H2,1-6H3/t17-,22-,28+,29-,30+/m1/s1
InChIKeySSRDTRQCJGXMGT-IQMUECRSSA-N
XLogP7.35
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one?
The IUPAC name of (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one (CID 162981334) is (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one.
What is the SMILES notation for (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one?
The canonical SMILES for (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one is CC1=CCC[C@]2(C)[C@@H]3C[C@@](C)(C4=C3[C@H](C)Cc3occ(C)c3C4)[C@H]2C(=O)c2c(C)coc2C1.
What is the InChIKey of (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one?
The InChIKey is SSRDTRQCJGXMGT-IQMUECRSSA-N. The full InChI is InChI=1S/C30H36O3/c1-16-8-7-9-29(5)22-13-30(6,28(29)27(31)26-19(4)15-33-24(26)10-16)21-12-20-18(3)14-32-23(20)11-17(2)25(21)22/h8,14-15,17,22,28H,7,9-13H2,1-6H3/t17-,22-,28+,29-,30+/m1/s1.
What are the key properties of (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one?
(1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one has a molecular weight of 444.62 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,14R,15S,17R)-1,5,10,14,17,22-hexamethyl-7,20-dioxahexacyclo[13.10.1.02,14.04,8.016,25.019,23]hexacosa-4(8),5,10,16(25),19(23),21-hexaen-3-one is sourced from PubChem (CID 162981334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).