(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one

C21H34O7 — CID 11058419

IUPAC(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
SMILESCC1(C)O[C@@H]2CC[C@]3(C)O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C21H34O7/c1-18(2)13(22)6-9-19(3)14(25-18)7-10-20(4)15(26-19)8-11-21(5)16(27-20)12-24-17(23)28-21/h13-16,22H,6-12H2,1-5H3/t13-,14-,15-,16-,19+,20+,21+/m1/s1
InChIKeyABZSZQTVKRGVCI-JKMCDVCNSA-N
MW398.50 g/mol
LogP3.11
Rot. Bonds

About (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one

(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one (PubChem CID 11058419) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one.

Molecular Properties

Compound Name(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
PubChem CID11058419
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
SMILESCC1(C)O[C@@H]2CC[C@]3(C)O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@@]2(C)CC[C@H]1O
InChIInChI=1S/C21H34O7/c1-18(2)13(22)6-9-19(3)14(25-18)7-10-20(4)15(26-19)8-11-21(5)16(27-20)12-24-17(23)28-21/h13-16,22H,6-12H2,1-5H3/t13-,14-,15-,16-,19+,20+,21+/m1/s1
InChIKeyABZSZQTVKRGVCI-JKMCDVCNSA-N
XLogP3.11
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one?
The IUPAC name of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one (CID 11058419) is (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one.
What is the SMILES notation for (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one?
The canonical SMILES for (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one is CC1(C)O[C@@H]2CC[C@]3(C)O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@@]2(C)CC[C@H]1O.
What is the InChIKey of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one?
The InChIKey is ABZSZQTVKRGVCI-JKMCDVCNSA-N. The full InChI is InChI=1S/C21H34O7/c1-18(2)13(22)6-9-19(3)14(25-18)7-10-20(4)15(26-19)8-11-21(5)16(27-20)12-24-17(23)28-21/h13-16,22H,6-12H2,1-5H3/t13-,14-,15-,16-,19+,20+,21+/m1/s1.
What are the key properties of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one?
(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one has a molecular weight of 398.50 g/mol, XLogP of 3.11, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-3,7,7,12,19-pentamethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one is sourced from PubChem (CID 11058419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).