(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

C14H20O4 — CID 145435269

IUPAC(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESC=C=C(C)C[C@H]1CCC2OC3C[C@]2(COC3O)O1
InChIInChI=1S/C14H20O4/c1-3-9(2)6-10-4-5-12-14(18-10)7-11(17-12)13(15)16-8-14/h10-13,15H,1,4-8H2,2H3/t10-,11?,12?,13?,14-/m1/s1
InChIKeyCOQVDLTTZUBPJV-MGBGULCISA-N
MW252.31 g/mol
LogP1.53
Rot. Bonds2

About (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol

(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (PubChem CID 145435269) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.

Molecular Properties

Compound Name(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
PubChem CID145435269
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
SMILESC=C=C(C)C[C@H]1CCC2OC3C[C@]2(COC3O)O1
InChIInChI=1S/C14H20O4/c1-3-9(2)6-10-4-5-12-14(18-10)7-11(17-12)13(15)16-8-14/h10-13,15H,1,4-8H2,2H3/t10-,11?,12?,13?,14-/m1/s1
InChIKeyCOQVDLTTZUBPJV-MGBGULCISA-N
XLogP1.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,6S,8R,9R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 122434780
1-[(1S,3R,6S,8R,10R)-9,10-dimethyl-2,7-dioxatricyclo[6.3.1.01,6]dodecan-3-yl]propan-2-one
CID 134238063
methyl (E)-3-[(2R,7aS)-3a-(hydroxymethyl)-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl]prop-2-enoate;(1R,6S,8R)-3-propyl-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 160684160
[(2R,3aR,5R,7aS)-2-[2-(benzenesulfonyl)ethyl]-5-(2-methylbuta-2,3-dienyl)-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-yl]methanol
CID 138629175
(1S,3S,6S,8S,10R)-9,10-dimethyl-3-propyl-2,7-dioxatricyclo[6.3.1.01,6]dodecane
CID 58077834
2-[(8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 88566895
methyl 2-[(1S,3R,6S,8R,9R,11R)-2,7-dioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate
CID 135242532
methyl 2-[(3R,7S,8R,10S,13R)-spiro[4,6,9,14-tetraoxatetracyclo[6.6.1.01,10.03,7]pentadecane-5,1'-cyclohexane]-13-yl]acetate
CID 135242645
2-[(1R,4S,11R)-3,8,12-trioxatetracyclo[7.3.2.01,11.04,9]tetradecan-7-yl]acetic acid
CID 135242593
methyl 2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]acetate;2-[(1R,3R,6S,8R,9R,11R)-2,7,10-trioxatetracyclo[6.4.1.01,6.09,11]tridecan-3-yl]ethanol
CID 157377235
[(8R,9S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 89180523
[(1R,3S,8R,9S,10S)-10-bromo-3-(2-cyanoethyl)-2,7-dioxatricyclo[6.3.1.01,6]dodecan-9-yl] acetate
CID 139377396

Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The IUPAC name of (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol (CID 145435269) is (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol.
What is the SMILES notation for (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The canonical SMILES for (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is C=C=C(C)C[C@H]1CCC2OC3C[C@]2(COC3O)O1.
What is the InChIKey of (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
The InChIKey is COQVDLTTZUBPJV-MGBGULCISA-N. The full InChI is InChI=1S/C14H20O4/c1-3-9(2)6-10-4-5-12-14(18-10)7-11(17-12)13(15)16-8-14/h10-13,15H,1,4-8H2,2H3/t10-,11?,12?,13?,14-/m1/s1.
What are the key properties of (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol?
(1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol has a molecular weight of 252.31 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-(2-methylbuta-2,3-dienyl)-2,7,10-trioxatricyclo[6.3.1.01,6]dodecan-9-ol is sourced from PubChem (CID 145435269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).