(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol

C26H38O2 — CID 10385261

IUPAC(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C26H38O2/c1-23(2)11-6-12-24(3)20(23)9-13-25(4)21(24)10-14-26(5)22(25)16-17-15-18(27)7-8-19(17)28-26/h7-8,15,20-22,27H,6,9-14,16H2,1-5H3/t20-,21+,22-,24-,25+,26-/m0/s1
InChIKeyRFNMUDSLOPJKMY-TXIQQBFSSA-N
MW382.59 g/mol
LogP6.74
Rot. Bonds

About (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol

(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (PubChem CID 10385261) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol.

Molecular Properties

Compound Name(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
PubChem CID10385261
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12
InChIInChI=1S/C26H38O2/c1-23(2)11-6-12-24(3)20(23)9-13-25(4)21(24)10-14-26(5)22(25)16-17-15-18(27)7-8-19(17)28-26/h7-8,15,20-22,27H,6,9-14,16H2,1-5H3/t20-,21+,22-,24-,25+,26-/m0/s1
InChIKeyRFNMUDSLOPJKMY-TXIQQBFSSA-N
XLogP6.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The IUPAC name of (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol (CID 10385261) is (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol.
What is the SMILES notation for (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The canonical SMILES for (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol is CC1(C)CCC[C@]2(C)[C@H]3CC[C@]4(C)Oc5ccc(O)cc5C[C@H]4[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
The InChIKey is RFNMUDSLOPJKMY-TXIQQBFSSA-N. The full InChI is InChI=1S/C26H38O2/c1-23(2)11-6-12-24(3)20(23)9-13-25(4)21(24)10-14-26(5)22(25)16-17-15-18(27)7-8-19(17)28-26/h7-8,15,20-22,27H,6,9-14,16H2,1-5H3/t20-,21+,22-,24-,25+,26-/m0/s1.
What are the key properties of (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol?
(1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol has a molecular weight of 382.59 g/mol, XLogP of 6.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,14R,15S,20S)-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-trien-6-ol is sourced from PubChem (CID 10385261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).