(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one

C17H24O5 — CID 162846008

IUPAC(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one
SMILESC[C@@]12C(=O)O[C@@H]3C[C@H]4[C@H](O)CCC[C@@H]4[C@]4(CC[C@]1(O)OC4)[C@@H]32
InChIInChI=1S/C17H24O5/c1-15-13-12(22-14(15)19)7-9-10(3-2-4-11(9)18)16(13)5-6-17(15,20)21-8-16/h9-13,18,20H,2-8H2,1H3/t9-,10+,11-,12-,13+,15-,16-,17+/m1/s1
InChIKeyBGJDWCQXJDACLG-GILCIXSLSA-N
MW308.37 g/mol
LogP1.21
Rot. Bonds

About (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one

(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one (PubChem CID 162846008) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one.

Molecular Properties

Compound Name(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one
PubChem CID162846008
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one
SMILESC[C@@]12C(=O)O[C@@H]3C[C@H]4[C@H](O)CCC[C@@H]4[C@]4(CC[C@]1(O)OC4)[C@@H]32
InChIInChI=1S/C17H24O5/c1-15-13-12(22-14(15)19)7-9-10(3-2-4-11(9)18)16(13)5-6-17(15,20)21-8-16/h9-13,18,20H,2-8H2,1H3/t9-,10+,11-,12-,13+,15-,16-,17+/m1/s1
InChIKeyBGJDWCQXJDACLG-GILCIXSLSA-N
XLogP1.21
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one?
The IUPAC name of (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one (CID 162846008) is (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one.
What is the SMILES notation for (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one?
The canonical SMILES for (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one is C[C@@]12C(=O)O[C@@H]3C[C@H]4[C@H](O)CCC[C@@H]4[C@]4(CC[C@]1(O)OC4)[C@@H]32.
What is the InChIKey of (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one?
The InChIKey is BGJDWCQXJDACLG-GILCIXSLSA-N. The full InChI is InChI=1S/C17H24O5/c1-15-13-12(22-14(15)19)7-9-10(3-2-4-11(9)18)16(13)5-6-17(15,20)21-8-16/h9-13,18,20H,2-8H2,1H3/t9-,10+,11-,12-,13+,15-,16-,17+/m1/s1.
What are the key properties of (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one?
(1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one has a molecular weight of 308.37 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R,9R,12S,13S,18R)-6,13-dihydroxy-12-methyl-10,14-dioxapentacyclo[11.2.2.11,9.02,7.012,18]octadecan-11-one is sourced from PubChem (CID 162846008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).