2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol

C20H32O3 — CID 11209417

IUPAC2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
SMILESC=C1CC/C=C(/CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
InChIInChI=1S/C20H32O3/c1-14-6-5-7-15(13-21)12-17-20(23-17)16(18(2,3)22)9-11-19(20,4)10-8-14/h7,16-17,21-22H,1,5-6,8-13H2,2-4H3/b15-7+/t16-,17+,19+,20-/m0/s1
InChIKeyCHTLPCMLKWTMTO-LOROLHOCSA-N
MW320.47 g/mol
LogP3.75
Rot. Bonds2

About 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol

2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol (PubChem CID 11209417) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
PubChem CID11209417
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol
SMILESC=C1CC/C=C(/CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1
InChIInChI=1S/C20H32O3/c1-14-6-5-7-15(13-21)12-17-20(23-17)16(18(2,3)22)9-11-19(20,4)10-8-14/h7,16-17,21-22H,1,5-6,8-13H2,2-4H3/b15-7+/t16-,17+,19+,20-/m0/s1
InChIKeyCHTLPCMLKWTMTO-LOROLHOCSA-N
XLogP3.75
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 163113493
[(1R,3aS,9E,12Z)-1-[2-(methoxymethoxy)propan-2-yl]-3a-methyl-6-methylidene-1,2,3,4,5,7,8,11-octahydrocyclopenta[11]annulen-10-yl]methanol
CID 101150011
[(1R,3S,5S,7S,12S,13S,16S)-5-(hydroxymethyl)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-12-yl] acetate
CID 135574023
2-[(1S,3aR,8aS)-6-(hydroxymethyl)-3a-methyl-2,3,4,5,8,8a-hexahydro-1H-azulen-1-yl]propan-2-ol
CID 102429819
(1S,6S,14S)-11-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-6-ol
CID 163039495
[(1R,3R,5S,7S,12R,13S,16S)-12-acetyloxy-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl acetate
CID 44583722
[(1S,4Z,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undec-4-enyl]methanol
CID 91753476
2-(8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol
CID 14315352
(10,14-dimethyl-7-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-4-yl)methanol
CID 75033990
2-(4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl)propan-2-ol
CID 71438233
2-[(4E,10Z)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,10-dien-7-yl]propan-2-ol
CID 177464486
(1R,2S,3aS,8aR)-6-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-3a,8a-dimethyl-3,4,7,8-tetrahydro-2H-azulene-1,2-diol
CID 134552096

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol?
The IUPAC name of 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol (CID 11209417) is 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol.
What is the SMILES notation for 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol?
The canonical SMILES for 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol is C=C1CC/C=C(/CO)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1.
What is the InChIKey of 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol?
The InChIKey is CHTLPCMLKWTMTO-LOROLHOCSA-N. The full InChI is InChI=1S/C20H32O3/c1-14-6-5-7-15(13-21)12-17-20(23-17)16(18(2,3)22)9-11-19(20,4)10-8-14/h7,16-17,21-22H,1,5-6,8-13H2,2-4H3/b15-7+/t16-,17+,19+,20-/m0/s1.
What are the key properties of 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol?
2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol has a molecular weight of 320.47 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,5E,12S,15S)-5-(hydroxymethyl)-12-methyl-9-methylidene-2-oxatricyclo[10.3.0.01,3]pentadec-5-en-15-yl]propan-2-ol is sourced from PubChem (CID 11209417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).