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

C19H30O7 — CID 135010548

IUPAC(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
SMILESCC1(C)O[C@@H]2CC[C@@H]3O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2CC[C@H]1O
InChIInChI=1S/C19H30O7/c1-18(2)15(20)7-6-12-14(25-18)5-4-11-13(23-12)8-9-19(3)16(24-11)10-22-17(21)26-19/h11-16,20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16+,19-/m0/s1
InChIKeyZPAYWALUDSFGHC-QJRSUXNHSA-N
MW370.44 g/mol
LogP2.33
Rot. Bonds

About (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one (PubChem CID 135010548) has the molecular formula C19H30O7 and a molecular weight of 370.44 g/mol. Its IUPAC name is (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
PubChem CID135010548
Molecular FormulaC19H30O7
Molecular Weight370.44 g/mol
Exact Mass370.20
IUPAC Name(1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one
SMILESCC1(C)O[C@@H]2CC[C@@H]3O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2CC[C@H]1O
InChIInChI=1S/C19H30O7/c1-18(2)15(20)7-6-12-14(25-18)5-4-11-13(23-12)8-9-19(3)16(24-11)10-22-17(21)26-19/h11-16,20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16+,19-/m0/s1
InChIKeyZPAYWALUDSFGHC-QJRSUXNHSA-N
XLogP2.33
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 44304716
(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
(2R,3S,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(hydroxymethyl)-6-methyloxan-3-ol
CID 11207339
(2R,4aR,6S,7R,9aS)-6-(3-hydroxypropyl)-2,7-dimethyl-4,4a,6,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-ol
CID 16071572
Stambuli1810
CID 101806858
(4aR,7R,9aR)-7-hydroxy-6,6-dimethyl-9a-trimethylsilyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 102511848
[(1S,3R,8S,11R,14R)-8,13,13-trimethyl-6-oxo-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-14-yl] acetate
CID 102511861
[(1R,3S,6R,9R,12S,14R,19S)-7,7,19-trimethyl-17-oxo-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-6-yl] acetate
CID 134865621
(1S,3R,8S,11R,14R)-14-hydroxy-1,8,13,13-tetramethyl-2,5,7,12-tetraoxatricyclo[9.5.0.03,8]hexadecan-6-one
CID 134865654
tert-butyl [(1R,3R,4S,6S,8R,9R)-9-hydroxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-4-yl] carbonate
CID 134931514
[(7S)-1-butyl-5-[(2-methylpropan-2-yl)oxy]-6,8-dioxabicyclo[3.2.1]octan-7-yl]methanol
CID 134974883

Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one (CID 135010548) is (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-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-7,7,19-trimethyl-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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one is CC1(C)O[C@@H]2CC[C@@H]3O[C@@H]4COC(=O)O[C@@]4(C)CC[C@H]3O[C@H]2CC[C@H]1O.
What is the InChIKey of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one?
The InChIKey is ZPAYWALUDSFGHC-QJRSUXNHSA-N. The full InChI is InChI=1S/C19H30O7/c1-18(2)15(20)7-6-12-14(25-18)5-4-11-13(23-12)8-9-19(3)16(24-11)10-22-17(21)26-19/h11-16,20H,4-10H2,1-3H3/t11-,12-,13+,14+,15+,16+,19-/m0/s1.
What are the key properties of (1R,3S,6R,9R,12S,14R,19S)-6-hydroxy-7,7,19-trimethyl-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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one has a molecular weight of 370.44 g/mol, XLogP of 2.33, 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-7,7,19-trimethyl-2,8,13,16,18-pentaoxatetracyclo[10.9.0.03,9.014,19]henicosan-17-one is sourced from PubChem (CID 135010548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).