(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one

C20H30O4 — CID 163071800

IUPAC(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]21)O[C@H]3O
InChIInChI=1S/C20H30O4/c1-18(2)8-4-9-19(3)12(18)7-10-20-13(19)6-5-11-14(20)16(23-15(11)21)24-17(20)22/h11-14,16-17,22H,4-10H2,1-3H3/t11-,12-,13+,14+,16+,17-,19+,20+/m1/s1
InChIKeyRWVHMWICVBNDMW-RLEPPQHUSA-N
MW334.46 g/mol
LogP3.47
Rot. Bonds

About (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one

(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one (PubChem CID 163071800) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one.

Molecular Properties

Compound Name(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
PubChem CID163071800
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
SMILESCC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]21)O[C@H]3O
InChIInChI=1S/C20H30O4/c1-18(2)8-4-9-19(3)12(18)7-10-20-13(19)6-5-11-14(20)16(23-15(11)21)24-17(20)22/h11-14,16-17,22H,4-10H2,1-3H3/t11-,12-,13+,14+,16+,17-,19+,20+/m1/s1
InChIKeyRWVHMWICVBNDMW-RLEPPQHUSA-N
XLogP3.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one with MolForge

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(1S,4S,9S,10R,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
CID 21587711
[(1S,2S,3R,4S,9R,10R,13R,16R,18R,19R)-2-acetyloxy-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-3-yl] acetate
CID 101318305
[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 163045777
[(1S,4S,9S,10R,13R,18S,19R)-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-18-yl] acetate
CID 11153094
methyl (1S,4S,9S,10R,13R,14R)-17-hydroxy-5,5,9-trimethyl-16-oxatetracyclo[8.7.0.01,14.04,9]heptadecane-13-carboxylate
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Dendrillol-1
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(1S,4S,9S,10R,13R,18R,19R)-18-methoxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one
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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one?
The IUPAC name of (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one (CID 163071800) is (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one.
What is the SMILES notation for (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one?
The canonical SMILES for (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one is CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]13[C@@H]4[C@@H](OC(=O)[C@@H]4CC[C@@H]21)O[C@H]3O.
What is the InChIKey of (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one?
The InChIKey is RWVHMWICVBNDMW-RLEPPQHUSA-N. The full InChI is InChI=1S/C20H30O4/c1-18(2)8-4-9-19(3)12(18)7-10-20-13(19)6-5-11-14(20)16(23-15(11)21)24-17(20)22/h11-14,16-17,22H,4-10H2,1-3H3/t11-,12-,13+,14+,16+,17-,19+,20+/m1/s1.
What are the key properties of (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one?
(1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one has a molecular weight of 334.46 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,10S,13R,16R,18R,19R)-18-hydroxy-5,5,9-trimethyl-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-14-one is sourced from PubChem (CID 163071800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).