(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol

C20H34O5 — CID 122196278

IUPAC(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@@](C)(O1)[C@@H](O)C[C@@H]1O[C@@]1(C)[C@H](O)C2
InChIInChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyFWUKIAFAAFHKRT-NCSOOZNJSA-N
MW354.49 g/mol
LogP2.56
Rot. Bonds1

About (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol

(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol (PubChem CID 122196278) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol.

Molecular Properties

Compound Name(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
PubChem CID122196278
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@@](C)(O1)[C@@H](O)C[C@@H]1O[C@@]1(C)[C@H](O)C2
InChIInChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1
InChIKeyFWUKIAFAAFHKRT-NCSOOZNJSA-N
XLogP2.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol?
The IUPAC name of (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol (CID 122196278) is (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol.
What is the SMILES notation for (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol?
The canonical SMILES for (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol is CC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@@](C)(O1)[C@@H](O)C[C@@H]1O[C@@]1(C)[C@H](O)C2.
What is the InChIKey of (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol?
The InChIKey is FWUKIAFAAFHKRT-NCSOOZNJSA-N. The full InChI is InChI=1S/C20H34O5/c1-12(2)20-9-8-18(4,25-20)15-6-7-17(3,23-15)13(21)10-16-19(5,24-16)14(22)11-20/h12-16,21-22H,6-11H2,1-5H3/t13-,14+,15-,16-,17+,18+,19-,20-/m0/s1.
What are the key properties of (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol?
(1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol has a molecular weight of 354.49 g/mol, XLogP of 2.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6S,8S,10S,11R,13S)-1,5,10-trimethyl-13-propan-2-yl-9,16,17-trioxatetracyclo[11.2.1.12,5.08,10]heptadecane-6,11-diol is sourced from PubChem (CID 122196278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).