(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one

C20H26O2 — CID 98557880

IUPAC(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one
SMILESO=C1[C@H]2[C@H]3[C@H]4[C@H]([C@H]5CC[C@H]1[C@H]53)[C@H](CO)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2[C@H]14
InChIInChI=1S/C20H26O2/c21-6-11-12-7-2-1-3-8(7)15-16(12)17-14(11)9-4-5-10-13(9)18(17)19(15)20(10)22/h7-19,21H,1-6H2/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+/m0/s1
InChIKeyWOESDCFKYMNVND-HHINXACSSA-N
MW298.43 g/mol
LogP2.60
Rot. Bonds1

About (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one

(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one (PubChem CID 98557880) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one.

Molecular Properties

Compound Name(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one
PubChem CID98557880
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one
SMILESO=C1[C@H]2[C@H]3[C@H]4[C@H]([C@H]5CC[C@H]1[C@H]53)[C@H](CO)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2[C@H]14
InChIInChI=1S/C20H26O2/c21-6-11-12-7-2-1-3-8(7)15-16(12)17-14(11)9-4-5-10-13(9)18(17)19(15)20(10)22/h7-19,21H,1-6H2/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+/m0/s1
InChIKeyWOESDCFKYMNVND-HHINXACSSA-N
XLogP2.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one with MolForge

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Related Compounds

(1R,2S,3R,4R,7S,9R,10R,11R,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one
CID 98557877
[(1R,2S,3R,4R,7R,9S,10S,11S,15R,16R,17R,18R,19R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecanyl] acetate
CID 124895330
[(17R)-8-oxo-17-heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadec-3(7)-enyl]methyl acetate
CID 90482729
(1R,4R,6S,9R)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 97047562
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531
(7S,8S)-tetracyclo[5.4.0.02,6.08,11]undecane
CID 163896911
8-bicyclo[3.2.1]octanylmethanol
CID 115011380
[(1S,7R)-8-bicyclo[5.1.0]octanyl]methanol
CID 130650941
(3R,3aS,4S,4aR,8aS,9aR)-4-(hydroxymethyl)-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 58985810
[(1S,8R)-9-bicyclo[6.1.0]nonanyl]methanol
CID 130621162
heptacyclo[15.7.1.14,8.02,16.03,13.021,25.012,26]hexacosane
CID 91488372
1a,1b,2,3,4,5,6,6a,7,7a-decahydrocyclopropa[a]azulen-1-one
CID 91232571

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one?
The IUPAC name of (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one (CID 98557880) is (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one.
What is the SMILES notation for (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one?
The canonical SMILES for (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one is O=C1[C@H]2[C@H]3[C@H]4[C@H]([C@H]5CC[C@H]1[C@H]53)[C@H](CO)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2[C@H]14.
What is the InChIKey of (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one?
The InChIKey is WOESDCFKYMNVND-HHINXACSSA-N. The full InChI is InChI=1S/C20H26O2/c21-6-11-12-7-2-1-3-8(7)15-16(12)17-14(11)9-4-5-10-13(9)18(17)19(15)20(10)22/h7-19,21H,1-6H2/t7-,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+/m0/s1.
What are the key properties of (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one?
(1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one has a molecular weight of 298.43 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,7S,9R,10R,11S,15S,16R,17R,18S,19S)-17-(hydroxymethyl)heptacyclo[8.8.1.02,9.03,7.04,18.011,15.016,19]nonadecan-8-one is sourced from PubChem (CID 98557880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).