(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol

C20H26O3 — CID 53326127

IUPAC(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
SMILESCC(C)c1cc2c(cc1O)[C@]13CCC[C@]4(C)CO[C@@H]1O[C@H]2C[C@@H]43
InChIInChI=1S/C20H26O3/c1-11(2)12-7-13-14(8-15(12)21)20-6-4-5-19(3)10-22-18(20)23-16(13)9-17(19)20/h7-8,11,16-18,21H,4-6,9-10H2,1-3H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyPNHPVNJXLPYREE-OMZCGLGVSA-N
MW314.43 g/mol
LogP4.39
Rot. Bonds1

About (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol

(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol (PubChem CID 53326127) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol.

Molecular Properties

Compound Name(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
PubChem CID53326127
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
SMILESCC(C)c1cc2c(cc1O)[C@]13CCC[C@]4(C)CO[C@@H]1O[C@H]2C[C@@H]43
InChIInChI=1S/C20H26O3/c1-11(2)12-7-13-14(8-15(12)21)20-6-4-5-19(3)10-22-18(20)23-16(13)9-17(19)20/h7-8,11,16-18,21H,4-6,9-10H2,1-3H3/t16-,17-,18+,19+,20-/m0/s1
InChIKeyPNHPVNJXLPYREE-OMZCGLGVSA-N
XLogP4.39
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol?
The IUPAC name of (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol (CID 53326127) is (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol.
What is the SMILES notation for (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol?
The canonical SMILES for (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol is CC(C)c1cc2c(cc1O)[C@]13CCC[C@]4(C)CO[C@@H]1O[C@H]2C[C@@H]43.
What is the InChIKey of (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol?
The InChIKey is PNHPVNJXLPYREE-OMZCGLGVSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)12-7-13-14(8-15(12)21)20-6-4-5-19(3)10-22-18(20)23-16(13)9-17(19)20/h7-8,11,16-18,21H,4-6,9-10H2,1-3H3/t16-,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol?
(1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol has a molecular weight of 314.43 g/mol, XLogP of 4.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8R,10S,17S)-5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol is sourced from PubChem (CID 53326127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).