[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol

C14H18O2 — CID 124791229

IUPAC[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol
SMILESOCC1(CO)[C@@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@H]4[C@@H]3[C@H]1[C@H]6[C@@H]52
InChIInChI=1S/C14H18O2/c15-2-14(3-16)12-8-4-1-5-7-6(4)10(12)11(7)13(14)9(5)8/h4-13,15-16H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-/m0/s1
InChIKeyGHGDMDGNVDPXJJ-POKBDJNNSA-N
MW218.30 g/mol
LogP0.59
Rot. Bonds2

About [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol

[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol (PubChem CID 124791229) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol.

Molecular Properties

Compound Name[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol
PubChem CID124791229
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol
SMILESOCC1(CO)[C@@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@H]4[C@@H]3[C@H]1[C@H]6[C@@H]52
InChIInChI=1S/C14H18O2/c15-2-14(3-16)12-8-4-1-5-7-6(4)10(12)11(7)13(14)9(5)8/h4-13,15-16H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-/m0/s1
InChIKeyGHGDMDGNVDPXJJ-POKBDJNNSA-N
XLogP0.59
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol with MolForge

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Related Compounds

heptacyclo[8.4.0.02,12.03,8.04,6.05,9.011,13]tetradecane-2,10-diol
CID 14762495
(1R,2R,3S,5R,6S,7S,8S,9R,10S,11R)-8,11-bis(aminomethyl)pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
CID 71535804
(1R,2R,3R,5S,6R,7S,8R,9S,10S,11S,14S,16R,18R,20R)-4-benzyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
CID 125036273
3-tricyclo[3.1.0.02,6]hexanylmethanol
CID 85316389
4-ethenyldecacyclo[9.9.0.02,18.03,10.04,17.05,9.06,16.07,14.08,12.013,20]icosane
CID 14265364
[(3S,4R,5R,7S,8S,9S,10R,12R,13R,14S,18R,19S)-1-undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosanyl]methanol
CID 125033348
(1S,2S,3S,5R,6R,7R,8R,9S,10R,11S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-diol
CID 6542091
(1R,2S,3R,4S,6R,7S,8S)-tetracyclo[4.3.0.02,4.03,7]nonan-8-ol
CID 98503863
(1R,2R,3S,4R,5R,6R,7S,8S,9S)-pentacyclo[5.3.0.02,5.03,9.04,8]decan-6-ol
CID 6565918
[(1S,2S,4R,5R,7R,8R,9R)-10,10-difluoro-2-pentacyclo[5.3.0.02,5.03,9.04,8]decanyl]methanol
CID 18389832
pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-diol
CID 13108252
(1R,2R,3S,4R,5R,7R,8R,9R,10R,12R)-pentacyclo[6.4.0.02,5.03,10.04,9]dodecane-7,12-diol
CID 124792530

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol?
The IUPAC name of [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol (CID 124791229) is [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol.
What is the SMILES notation for [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol?
The canonical SMILES for [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol is OCC1(CO)[C@@H]2[C@@H]3[C@@H]4[C@@H]5C[C@H]6[C@H]4[C@@H]3[C@H]1[C@H]6[C@@H]52.
What is the InChIKey of [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol?
The InChIKey is GHGDMDGNVDPXJJ-POKBDJNNSA-N. The full InChI is InChI=1S/C14H18O2/c15-2-14(3-16)12-8-4-1-5-7-6(4)10(12)11(7)13(14)9(5)8/h4-13,15-16H,1-3H2/t4-,5-,6+,7+,8+,9+,10-,11+,12+,13-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol?
[(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol has a molecular weight of 218.30 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,6S,7R,8S,9R,10S,12R)-5-(hydroxymethyl)-5-hexacyclo[5.4.1.02,6.03,10.04,8.09,12]dodecanyl]methanol is sourced from PubChem (CID 124791229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).