(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol

C15H24O3 — CID 134968811

IUPAC(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol
SMILESC[C@H](CO)C1CC[C@@]2(C)C3C(O)C4C[C@@]2(O)C4C13
InChIInChI=1S/C15H24O3/c1-7(6-16)8-3-4-14(2)12-10(8)11-9(13(12)17)5-15(11,14)18/h7-13,16-18H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12?,13?,14+,15-/m1/s1
InChIKeySJXNXMWZQQHCHW-CTKSVLSBSA-N
MW252.35 g/mol
LogP1.02
Rot. Bonds2

About (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol

(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol (PubChem CID 134968811) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol.

Molecular Properties

Compound Name(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol
PubChem CID134968811
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol
SMILESC[C@H](CO)C1CC[C@@]2(C)C3C(O)C4C[C@@]2(O)C4C13
InChIInChI=1S/C15H24O3/c1-7(6-16)8-3-4-14(2)12-10(8)11-9(13(12)17)5-15(11,14)18/h7-13,16-18H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12?,13?,14+,15-/m1/s1
InChIKeySJXNXMWZQQHCHW-CTKSVLSBSA-N
XLogP1.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol with MolForge

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Related Compounds

(1R,4S,4aS,5R,6S,8aR)-6-[(2S)-1-hydroxypropan-2-yl]-4,8a-dimethyl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,4,5-triol
CID 14110902
(1'S,2S,2'R,3'R,6'S,8'S,9'R,10'S)-6'-methyl-3'-propan-2-ylspiro[oxirane-2,7'-tricyclo[4.4.0.02,8]decane]-9',10'-diol
CID 10944915
2-(1-hydroxypropan-2-yl)-5-methyl-5-propylcyclohexan-1-ol
CID 155675582
5-butyl-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 155675581
(3S,5R,6R,8S,9S,10R,11S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,11-tetrol
CID 141110180
(3S,5R,6R,8R,9R,10R,13R,14R,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
CID 163045927
2-[13b-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-1-ol
CID 162878447
2-(1-hydroxypropan-2-yl)-5-methyl-5-octylcyclohexan-1-ol
CID 155675575
5-hexyl-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
CID 155675585
(1R,2R,4R,5R,7S,10R,11S,14S,15S,16S,18S,19S)-15-(hydroxymethyl)-10,14-dimethylhexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadecane-5,7,15-triol
CID 71033782
1-(1-hydroxypropan-2-yl)-3a,5b,8,8,11a-pentamethyl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 145495387
2-(1-hydroxypropan-2-yl)cyclohexan-1-ol
CID 130503401

Frequently Asked Questions

What is the IUPAC name of (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol?
The IUPAC name of (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol (CID 134968811) is (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol.
What is the SMILES notation for (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol?
The canonical SMILES for (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol is C[C@H](CO)C1CC[C@@]2(C)C3C(O)C4C[C@@]2(O)C4C13.
What is the InChIKey of (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol?
The InChIKey is SJXNXMWZQQHCHW-CTKSVLSBSA-N. The full InChI is InChI=1S/C15H24O3/c1-7(6-16)8-3-4-14(2)12-10(8)11-9(13(12)17)5-15(11,14)18/h7-13,16-18H,3-6H2,1-2H3/t7-,8?,9?,10?,11?,12?,13?,14+,15-/m1/s1.
What are the key properties of (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol?
(3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol has a molecular weight of 252.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8S)-11-[(2S)-1-hydroxypropan-2-yl]-8-methyltetracyclo[5.4.0.02,5.03,8]undecane-3,6-diol is sourced from PubChem (CID 134968811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).