[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate

C19H24O4 — CID 162968789

IUPAC[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@]1(C)[C@@H]2CC=C(C=O)[C@]3(C2)C(=O)CC[C@H]31
InChIInChI=1S/C19H24O4/c1-4-12(2)17(22)23-11-18(3)13-5-6-14(10-20)19(9-13)15(18)7-8-16(19)21/h4,6,10,13,15H,5,7-9,11H2,1-3H3/b12-4+/t13-,15+,18-,19+/m1/s1
InChIKeyYUKYBBOQNUTDCI-BIAANWMDSA-N
MW316.40 g/mol
LogP3.02
Rot. Bonds4

About [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate

[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate (PubChem CID 162968789) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
PubChem CID162968789
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC[C@]1(C)[C@@H]2CC=C(C=O)[C@]3(C2)C(=O)CC[C@H]31
InChIInChI=1S/C19H24O4/c1-4-12(2)17(22)23-11-18(3)13-5-6-14(10-20)19(9-13)15(18)7-8-16(19)21/h4,6,10,13,15H,5,7-9,11H2,1-3H3/b12-4+/t13-,15+,18-,19+/m1/s1
InChIKeyYUKYBBOQNUTDCI-BIAANWMDSA-N
XLogP3.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 70936795
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bS)-14b-ethenyl-3,8,10-trihydroxy-4,6a,6b,11,11-pentamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-8a-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (Z)-2-methylbut-2-enoate
CID 126497074
(Z)-5-[(1S,4aR,5S,8aR)-2,5,8a-trimethyl-5-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 162977262
[(2S,5R,7R,8S,11S)-2,10-diformyl-11-hydroxy-6,6-dimethyl-8-tricyclo[5.3.1.01,5]undec-9-enyl] (Z)-2-methylbut-2-enoate
CID 100926857
[(3S,4S,6aR,6bS,8R,8aR,9R,10R,14bR)-3,8,10-trihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl 2-methylbut-2-enoate
CID 123916972
[(1R,7S,8S)-1,7-dihydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]methyl (Z)-2-methylbut-2-enoate
CID 162953448
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[(3S,4S,6aS,6bR,8R,8aR,9R,10R,14bR)-3,8,9,10-tetrahydroxy-4,6b,11,11-tetramethyl-8a-(3-methylbut-2-enoyloxymethyl)-6a,14b-bis(sulfanyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 154954053
[3,7,9-trimethyl-4,6-bis(2-methylbut-2-enoyloxy)-11-oxo-3-tricyclo[5.4.0.02,8]undecanyl]methyl 2-methylbut-2-enoate
CID 163073455
(1S,4S,5R,9S,10R,12R,13S,14S)-12,14-dihydroxy-5,9-dimethyl-14-[[(Z)-2-methylbut-2-enoyl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102056175
[(3S,4S,8R,8aS,10S,14bR)-3,8,10-trihydroxy-4,11,11,14b-tetramethyl-8a-(pent-4-enoyloxymethyl)-1,2,3,4a,5,6,6a,6b,7,8,9,10,12,12a,14,14a-hexadecahydropicen-4-yl]methyl (E)-2-methylbut-2-enoate
CID 126497093
[(3R,4R,4aR,5R,6aS,6bR,9S,10S,12aR)-3,4,5,10-tetrahydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[[(E)-2-methylbut-2-enoyl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl hexanoate;ethane;propane
CID 161190966

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate (CID 162968789) is [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC[C@]1(C)[C@@H]2CC=C(C=O)[C@]3(C2)C(=O)CC[C@H]31.
What is the InChIKey of [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is YUKYBBOQNUTDCI-BIAANWMDSA-N. The full InChI is InChI=1S/C19H24O4/c1-4-12(2)17(22)23-11-18(3)13-5-6-14(10-20)19(9-13)15(18)7-8-16(19)21/h4,6,10,13,15H,5,7-9,11H2,1-3H3/b12-4+/t13-,15+,18-,19+/m1/s1.
What are the key properties of [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate?
[(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 316.40 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,7R)-10-formyl-6-methyl-2-oxo-6-tricyclo[5.3.1.01,5]undec-9-enyl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162968789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).