(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol

C20H32O2 — CID 10017939

IUPAC(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
SMILESCC(C)=CCCC(C)[C@@H]1CC[C@@]2(C)OC1[C@@H]1C(C)=C[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)15-9-10-20(5)18-16(21)11-14(4)17(18)19(15)22-20/h7,11,13,15-19,21H,6,8-10H2,1-5H3/t13?,15-,16+,17+,18+,19?,20+/m0/s1
InChIKeyWOBJJEBOOARGRD-FXJFRXDHSA-N
MW304.47 g/mol
LogP4.49
Rot. Bonds4

About (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol

(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol (PubChem CID 10017939) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol.

Molecular Properties

Compound Name(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
PubChem CID10017939
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
SMILESCC(C)=CCCC(C)[C@@H]1CC[C@@]2(C)OC1[C@@H]1C(C)=C[C@@H](O)[C@H]12
InChIInChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)15-9-10-20(5)18-16(21)11-14(4)17(18)19(15)22-20/h7,11,13,15-19,21H,6,8-10H2,1-5H3/t13?,15-,16+,17+,18+,19?,20+/m0/s1
InChIKeyWOBJJEBOOARGRD-FXJFRXDHSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,10S)-3,7-dimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 171120076
(1R,3aS,4R,5S,8aR)-3-methyl-5-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulene-1,4-diol
CID 101316750
(2S,6S,7S,8S)-1,3-dimethyl-8-(6-methylhept-5-en-2-yl)tricyclo[4.4.0.02,7]dec-3-ene
CID 162971766
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
(1S,4aS,5R,8S,8aR)-2,5-dimethyl-8-[(2R)-6-methylhept-5-en-2-yl]-4,4a,6,7,8,8a-hexahydro-1H-naphthalene-1,5-diol
CID 102060692
(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426652
(2S,6R,10S)-1,3,7-trimethyl-10-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-3-ene
CID 22832615
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
3-hydroxy-4-[(2S)-6-methylhept-5-en-2-yl]cyclohexan-1-one
CID 11075064
9-hydroxy-1,4-dimethyl-12-(6-methylhept-5-en-2-yl)-6-oxotricyclo[9.3.0.03,7]tetradeca-4,7-diene-8-carboxylic acid
CID 85437810
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol?
The IUPAC name of (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol (CID 10017939) is (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol.
What is the SMILES notation for (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol?
The canonical SMILES for (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol is CC(C)=CCCC(C)[C@@H]1CC[C@@]2(C)OC1[C@@H]1C(C)=C[C@@H](O)[C@H]12.
What is the InChIKey of (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol?
The InChIKey is WOBJJEBOOARGRD-FXJFRXDHSA-N. The full InChI is InChI=1S/C20H32O2/c1-12(2)7-6-8-13(3)15-9-10-20(5)18-16(21)11-14(4)17(18)19(15)22-20/h7,11,13,15-19,21H,6,8-10H2,1-5H3/t13?,15-,16+,17+,18+,19?,20+/m0/s1.
What are the key properties of (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol?
(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol has a molecular weight of 304.47 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol is sourced from PubChem (CID 10017939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).